PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
gec2s2br (kadkop)
4257 GeC2S2Br (KADKOP)
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ΔHf: -46.1 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.
PM7
GeC2S2Br (KADKOP)
H=-46.1 HR=PW91D
Ge 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.43627192 +1 0.0000000 +0 0.0000000 +0 1 0 0
S 2.22878458 +1 92.4771600 +1 0.0000000 +0 1 2 0
C 1.91642900 +1 99.3523628 +1 119.4590971 +1 1 2 3
C 1.91766851 +1 99.5773974 +1 121.0230786 +1 1 2 4
C 1.78133417 +1 95.9493604 +1 -179.5815742 +1 3 1 2
C 2.45022332 +1 89.6655958 +1 179.8242499 +1 6 3 1
C 2.43174800 +1 151.1994422 +1 -0.2992664 +1 6 3 7
H 1.09267125 +1 110.7792266 +1 176.0460570 +1 4 1 2
H 1.09326954 +1 108.8720556 +1 -120.1282166 +1 4 1 9
H 1.09195428 +1 109.8812826 +1 -119.6994347 +1 4 1 10
H 1.09156613 +1 109.9497031 +1 72.1134808 +1 5 1 2
H 1.09270845 +1 110.5631005 +1 120.5010666 +1 5 1 12
H 1.10313928 +1 138.6705749 +1 179.4420423 +1 7 6 3
H 1.10889587 +1 96.2043580 +1 -124.9269770 +1 7 6 14
H 1.10882880 +1 96.5781197 +1 -109.5226550 +1 7 6 15
H 1.10122415 +1 139.5867390 +1 1.1411942 +1 8 6 3
H 1.10965515 +1 95.5353399 +1 -126.3073049 +1 8 6 17
H 1.10983323 +1 95.1969950 +1 -108.1467188 +1 8 6 18
H 1.09338295 +1 108.9961513 +1 119.8707610 +1 5 1 13
S 1.69137853 +1 114.9694062 +1 -179.6305870 +1 6 3 8
N 1.32799243 +1 119.9838813 +1 179.8572233 +1 6 3 21