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

diisopropyldithiocarbamic acid   2261 Diisopropyldithiocarbamic acid

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    #  Species Formula
  2251 Propane-1,3-dithiolC3H8S2
  2252 (C2H5S)2C4H10S2
  2253 1,4-ButanedithiolC4H10S2
  2254 3,6-DithiaoctaneC6H14S2
  2255 Dipropyl disulfideC6H14S2
  2256 Ethyl tert-butyl disulfideC6H14S2
  2257 Isopropyl tert-butyl disulfideC7H16S2
  2258 Di-tert-butyl disulfideC8H18S2
  2259 DibutyldisulfideC8H18S2
  2260 Diphenyl disulfideC12H10S2
  2261 Diisopropyldithiocarbamic acid C7H15NS2
  2262 Dipropyldithiocarbamic acidC7H15NS2
  2263 S2(CN)2C2N2S2
  2264 ThiocyanogenC2N2S2
  2265 Bis-diethylamino disulfideC8H20N2S2
  2266 1,3-Dithiolan-2-oneC3H4OS2
  2267 Li(I)O2S2 (YUBVUM) (Geo)H26LiC21NO2S2
  2268 Li(I)O2S2 (YUBVUM)H26LiC21NO2S2
  2269 Cys-cys (Geo)C6H12N2O3S2
  2270 CYS-CYSC6H12N2O3S2
  2271 Met-met (Geo)C10H20N2O3S2


ΔHf: -4.3 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
Diisopropyldithiocarbamic acid
 H=-4.28 HR=NIST
  N     0.00969527 +1   0.02328501 +1   0.01648041 +1
  C     1.44156971 +1   0.43521127 +1   0.13662898 +1
  C     1.65610342 +1   1.49135721 +1   1.22644457 +1
  H     1.51044398 +1   1.10557652 +1   2.23968173 +1
  C    -0.79865101 +1  -0.28884576 +1   1.22340030 +1
  C    -1.40323956 +1   0.98775034 +1   1.82975670 +1
  H    -1.65699034 +1   1.73365353 +1   1.06759800 +1
  C    -0.50654023 +1  -0.12634632 +1  -1.22178159 +1
  S    -2.27609944 +1  -0.23874804 +1  -1.53325793 +1
  S     0.37161665 +1  -0.22176269 +1  -2.63108716 +1
  C     2.36746162 +1  -0.77184618 +1   0.33086653 +1
  H     1.72665177 +1   0.93503085 +1  -0.84213729 +1
  H     0.98572100 +1   2.34826767 +1   1.09058926 +1
  H     2.68558085 +1   1.87222515 +1   1.17477474 +1
  H    -2.82414480 +1   0.21492804 +1  -0.40023071 +1
  H     2.01307199 +1  -1.64650908 +1  -0.23142410 +1
  H    -1.64161508 +1  -0.97263415 +1   0.90918408 +1
  C    -0.02310474 +1  -1.08428648 +1   2.28092145 +1
  H    -0.71659268 +1   1.47921961 +1   2.52869015 +1
  H    -2.31598692 +1   0.75734060 +1   2.39183821 +1
  H     2.47214443 +1  -1.06866246 +1   1.37732265 +1
  H     3.37313154 +1  -0.54221612 +1  -0.04656898 +1
  H     0.79466658 +1  -0.51467305 +1   2.73557806 +1
  H     0.40527885 +1  -2.00145245 +1   1.85519126 +1
  H    -0.69510733 +1  -1.38383064 +1   3.09559019 +1