PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

FeS4C2 (CIBGAV10)   3412 FeS4C2 (CIBGAV10)

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    #  Species Formula
  3402 FeSSFe
  3403 FeCpS(CO)2 (CEYTFE) (Geo)C9H10O2SFe
  3404 FeCpS(CO)2 (CEYTFE)C9H10O2SFe
  3405 Dicarbonyl ethylenediamine bis(phenylthiolato) iron (Geo)C16H18N2O2S2Fe
  3406 bis(beta-dimethylcysteinyl)-iron (LERJIB) (Geo)C10H18N2O4S2Fe
  3407 FeP4S2 (JIYFAY) (Geo)C12H34P4S2Fe
  3408 tris(N-Methylformothiohydroxamato)-iron(iii) (TFORHI10) (Geo)C6H12N3O3S3Fe
  3409 Tris(N,N-dimethylthiocarbamato)-iron(III) (Geo)C9H18N3O3S3Fe
  3410 tris(2-Mercaptopyridine N-oxide)-iron(iii) (PEDKEO) (Geo)C15H12N3O3S3Fe
  3411 FeS4C2 (CIBGAV10) (Geo)C12H14O2S4Fe
  3412 FeS4C2 (CIBGAV10) C12H14O2S4Fe
  3413 Diisothiocyanato-bisthiazoline iron(II) (Geo)C14H16N6S6Fe
  3414 Iron(I) chloride (Geo)ClFe
  3415 Iron(I) chlorideClFe
  3416 Fe(II)(H2O)5.ClH10O5ClFe
  3417 Fe(II)(H2O)5.Cl (Geo)H10O5ClFe
  3418 Aqua-chloro-bis(a-picolinato-N,O)-iron(iii)_(ACPICF) (Geo)C12H10N2O5ClFe
  3419 FeCl2Cl2Fe
  3420 FeCl2 (Geo)Cl2Fe
  3421 Iron(VI) dichloride dioxideO2Cl2Fe
  3422 Dichloro-(N-(2-salicylidene-ethyl)ethanolaminato)-iron(iii)_(WIQMOY) (Geo)C11H15N2O2Cl2Fe


ΔHf: -73.1 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 UHF PULAY PM7
FeS4C2 (CIBGAV10)
 H=-73.1 HR=PW91D
 Fe     0.25861639 +1  -0.53733678 +1   0.20215309 +1
  S     2.21776355 +1   0.13569670 +1  -0.90572067 +1
  S     0.98963717 +1   1.68124116 +1  -0.26302324 +1
  S    -1.51239635 +1  -0.42260867 +1  -1.37671524 +1
  S    -2.05290505 +1  -0.47107815 +1   0.63120834 +1
  C     1.13070087 +1  -0.54630149 +1   1.74290944 +1
  C     0.20004140 +1  -2.30493543 +1   0.22242340 +1
  O     1.69754919 +1  -0.57741222 +1   2.75033290 +1
  O     0.17588026 +1  -3.46087190 +1   0.25549544 +1
  C     1.90911167 +1   4.24638651 +1   0.14803106 +1
  C     2.19154318 +1   2.84466889 +1  -0.22169780 +1
  C     3.46037510 +1   2.39749635 +1  -0.61299435 +1
  C     3.63203190 +1   1.05362683 +1  -0.93471305 +1
  C     4.91884575 +1   0.46798128 +1  -1.36008115 +1
  C    -4.43717307 +1  -1.56601674 +1   1.49695695 +1
  C    -3.53931133 +1  -1.23514439 +1   0.37294231 +1
  C    -3.85413457 +1  -1.46795125 +1  -0.96279140 +1
  C    -2.91170075 +1  -1.14434812 +1  -1.94771993 +1
  C    -3.14119528 +1  -1.35651541 +1  -3.39034762 +1
  H    -4.36243225 +1  -0.85579047 +1   2.33848124 +1
  H    -5.49660275 +1  -1.58437864 +1   1.19447050 +1
  H    -4.20593619 +1  -2.56387714 +1   1.91152595 +1
  H    -4.80605064 +1  -1.90853235 +1  -1.23993107 +1
  H    -3.89124046 +1  -0.64491311 +1  -3.78148296 +1
  H    -2.23624029 +1  -1.22326668 +1  -4.00842522 +1
  H    -3.52358259 +1  -2.36938410 +1  -3.59968441 +1
  H     0.91664104 +1   4.39425184 +1   0.60737019 +1
  H     2.65279731 +1   4.63861052 +1   0.86182207 +1
  H     1.94100561 +1   4.90373428 +1  -0.73984111 +1
  H     4.29621367 +1   3.08773327 +1  -0.65112242 +1
  H     5.77409822 +1   0.92620903 +1  -0.83748902 +1
  H     5.08640846 +1   0.62289896 +1  -2.44191310 +1
  H     4.98681472 +1  -0.61939365 +1  -1.18993756 +1