PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sic3s(-) (itiboc)
2230 SiC3S(-) (ITIBOC)
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ΔHf: -317.9 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.
CHARGE=-1 PM7
SiC3S(-) (ITIBOC)
H=-317.9 HR=PW91D
S 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Si 2.00073456 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.61428410 +1 112.7596825 +1 0.0000000 +0 2 1 0
C 1.36543147 +1 146.8265049 +1 -119.8902414 +1 3 2 1
H 1.12305813 +1 103.1376445 +1 90.5052604 +1 4 3 1
C 1.54186460 +1 112.9781406 +1 -118.5204596 +1 4 3 5
H 1.09770260 +1 110.1153328 +1 53.0084392 +1 6 4 3
H 1.08773292 +1 111.5227429 +1 121.1365279 +1 6 4 7
H 1.09735413 +1 110.8957896 +1 121.4522833 +1 6 4 8
C 1.54899861 +1 111.1059640 +1 -124.2585133 +1 4 3 6
H 1.09391163 +1 110.0872795 +1 -51.8320003 +1 10 4 3
H 1.08832060 +1 111.1235922 +1 -120.8028242 +1 10 4 11
H 1.09473082 +1 110.6104668 +1 -120.7179917 +1 10 4 12
O 1.61096373 +1 113.0815778 +1 -119.2067394 +1 2 1 3
C 1.36241851 +1 149.1593017 +1 -108.2178948 +1 14 2 1
H 1.12293605 +1 103.8762604 +1 -103.8774424 +1 15 14 4
C 1.54143277 +1 113.4916559 +1 -119.2019349 +1 15 14 16
H 1.09809980 +1 110.1368387 +1 55.3456485 +1 17 15 14
H 1.08798636 +1 111.4470490 +1 120.8682236 +1 17 15 18
H 1.09650044 +1 111.0740573 +1 121.5225025 +1 17 15 19
C 1.55050674 +1 109.8875882 +1 -123.8016514 +1 15 14 17
H 1.09406050 +1 109.8409539 +1 -52.7403290 +1 21 15 14
H 1.08801705 +1 111.1636664 +1 -120.7094793 +1 21 15 22
H 1.09398389 +1 110.6438955 +1 -120.9885640 +1 21 15 23
O 1.61016495 +1 111.5375330 +1 -121.1098475 +1 2 1 14
C 1.36476800 +1 148.2214255 +1 -129.8048429 +1 25 2 1
H 1.12312929 +1 103.2422387 +1 -179.6031005 +1 26 25 11
C 1.54247590 +1 112.5154832 +1 -118.3276530 +1 26 25 27
H 1.09729447 +1 110.0392807 +1 54.3329676 +1 28 26 25
H 1.08797146 +1 111.4006149 +1 121.0330651 +1 28 26 29
H 1.09694291 +1 110.9567029 +1 121.5044623 +1 28 26 30
C 1.54816653 +1 111.4698656 +1 -124.3655436 +1 26 25 28
H 1.09444922 +1 110.0053522 +1 -51.1827361 +1 32 26 25
H 1.08829838 +1 111.1813060 +1 -120.7155868 +1 32 26 33
H 1.09460045 +1 110.7700507 +1 -120.8507126 +1 32 26 34