PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sicl4n2 (jepcow)
2625 SiCl4N2 (JEPCOW)
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ΔHf: -93.4 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
SiCl4N2 (JEPCOW)
H=-93.4 HR=PW91D
Si 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.15310256 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 1.97387890 +1 90.0295572 +1 0.0000000 +0 1 2 0
C 1.36362027 +1 120.8542488 +1 45.2179710 +1 3 1 2
C 1.39702851 +1 121.8913655 +1 179.9654054 +1 4 3 1
C 1.39116748 +1 119.6827142 +1 -0.0406296 +1 5 4 3
C 1.39111635 +1 118.5476127 +1 0.0175406 +1 6 5 4
C 1.36363214 +1 120.8389173 +1 179.9262770 +1 3 1 4
Cl 2.15340201 +1 90.0093203 +1 -179.9883135 +1 1 3 2
Cl 2.15302591 +1 89.3757743 +1 -89.9759772 +1 1 2 3
Cl 2.15334116 +1 90.6388978 +1 179.9845275 +1 1 2 10
N 1.97385495 +1 89.9958129 +1 90.0222429 +1 1 2 11
C 1.36366310 +1 120.8562359 +1 134.6572708 +1 12 1 2
C 1.36366459 +1 120.8576515 +1 179.9139823 +1 12 1 13
C 1.39705358 +1 121.8888042 +1 179.9092600 +1 13 12 1
C 1.39711441 +1 121.8940912 +1 -179.9236131 +1 14 12 1
C 1.39115865 +1 119.6911906 +1 -0.0048401 +1 16 14 12
H 1.10870795 +1 119.4885660 +1 -179.9891578 +1 4 3 5
H 1.08986533 +1 119.4171178 +1 -179.9693765 +1 5 4 6
H 1.09084917 +1 120.7247972 +1 -179.9915186 +1 6 5 7
H 1.08991832 +1 120.8976015 +1 -179.9732382 +1 7 6 5
H 1.10866060 +1 119.5018026 +1 0.0773049 +1 8 3 1
H 1.10875541 +1 119.4924288 +1 -179.9914705 +1 13 12 15
H 1.10874495 +1 119.4913715 +1 179.9945155 +1 14 12 16
H 1.08986015 +1 119.4169323 +1 -179.9895883 +1 15 13 12
H 1.08985658 +1 119.4172467 +1 179.9720383 +1 16 14 17
H 1.09085028 +1 120.7294480 +1 179.9792009 +1 17 16 14