PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
hg(ii)cl2s2 (ctschg)
7936 Hg(II)Cl2S2 (CTSCHG)
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ΔHf: 11.4 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
Hg(II)Cl2S2 (CTSCHG)
H=11.4 HR=PW91D
Hg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Cl 2.34172432 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 3.30529705 +1 61.1155234 +1 0.0000000 +0 1 2 0
S 2.61318200 +1 102.9005002 +1 92.2934621 +1 1 2 3
N 2.66945331 +1 99.3244875 +1 149.9334072 +1 4 1 2
N 2.36965207 +1 64.8362155 +1 82.1400018 +1 5 4 1
C 1.35828308 +1 35.5773574 +1 -3.1638514 +1 5 4 6
H 1.03196703 +1 85.8078159 +1 -171.7280618 +1 5 4 7
H 1.00318342 +1 95.6911527 +1 -161.7229169 +1 6 5 4
Cl 2.35661300 +1 155.8699155 +1 125.8944847 +1 1 2 4
S 1.75340542 +1 51.0637755 +1 -165.4007367 +1 3 1 2
N 1.38075849 +1 98.3484208 +1 -119.9983863 +1 3 1 11
N 1.34240145 +1 122.6326337 +1 -134.4069172 +1 3 1 12
N 1.42155801 +1 115.0509253 +1 -114.2060334 +1 12 3 1
H 1.02914302 +1 118.3445468 +1 144.7932030 +1 12 3 14
H 1.01176691 +1 121.0800389 +1 114.1308089 +1 13 3 1
H 2.42905272 +1 102.5215373 +1 -23.2311744 +1 9 6 5
H 1.67504489 +1 78.0076150 +1 97.0848139 +1 17 9 6
H 1.02689851 +1 110.4182385 +1 97.1060882 +1 14 12 3
H 1.01988936 +1 108.0267673 +1 119.7640538 +1 14 12 19
N 1.01794839 +1 93.3735575 +1 -31.8834850 +1 17 9 18
H 1.01455661 +1 148.2517666 +1 161.1249995 +1 6 5 9
H 1.00753789 +1 121.2875611 +1 -171.2131329 +1 13 3 16