PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
hg(ii)s2n2 (enhgtc10)
7916 Hg(II)S2N2 (ENHGTC10)
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ΔHf: 121.7 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)S2N2 (ENHGTC10)
H=121.7 HR=PW91D
Hg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.36888286 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.35673169 +1 89.0701532 +1 0.0000000 +0 1 2 0
S 2.39604116 +1 109.3448837 +1 100.2749487 +1 1 2 3
N 2.84320835 +1 99.6731212 +1 -42.9415948 +1 4 1 2
N 4.71532087 +1 58.0292672 +1 -58.6224421 +1 3 1 2
S 2.39915444 +1 100.8412911 +1 151.8470949 +1 1 2 4
H 2.11286129 +1 151.9683910 +1 -108.6739993 +1 2 1 3
H 1.83698805 +1 62.9924606 +1 11.7025974 +1 8 2 1
H 2.07407080 +1 98.7886292 +1 -69.1736782 +1 3 1 6
H 1.83536455 +1 65.1556171 +1 -177.9492572 +1 10 3 1
H 1.02444086 +1 113.8053113 +1 -167.2581868 +1 2 1 8
H 1.02044653 +1 115.2272279 +1 -178.2018336 +1 3 1 10
C 1.16150525 +1 35.5157117 +1 0.1022825 +1 5 1 4
C 1.16132754 +1 54.4888491 +1 -41.7725776 +1 6 3 1
C 1.09899469 +1 33.0630715 +1 -0.0623433 +1 9 8 2
C 1.09374128 +1 33.2402683 +1 0.0430699 +1 11 10 3