PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
mg(ii)s2o4 (kiwseo)
2282 Mg(II)S2O4 (KIWSEO)
(Previous)
(Back)
(Next)
ΔHf: -156.9 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.
PM7
Mg(II)S2O4 (KIWSEO)
H=-156.9 HR=PW91D
Mg 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.30496499 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.27484983 +1 79.0859832 +1 0.0000000 +0 1 2 0
O 2.28483115 +1 87.2613156 +1 -111.2771781 +1 1 2 3
H 0.97609662 +1 98.9553931 +1 -135.1545568 +1 4 1 2
H 0.97272883 +1 104.9540290 +1 107.1165216 +1 4 1 5
N 1.28705618 +1 116.4085162 +1 -19.8651444 +1 3 1 2
C 1.37853423 +1 119.7847844 +1 16.1534692 +1 7 3 1
C 1.39851365 +1 118.2152848 +1 179.6633249 +1 8 7 3
H 1.09368285 +1 119.2937325 +1 179.8986875 +1 9 8 7
C 1.39150791 +1 120.5658245 +1 -179.9336590 +1 9 8 10
H 1.08919311 +1 120.2066108 +1 -179.8606126 +1 11 9 8
C 1.39320009 +1 119.4921807 +1 -179.8780135 +1 11 9 12
H 1.08908674 +1 120.7838787 +1 179.7817859 +1 13 11 9
C 1.36220494 +1 117.8691024 +1 -179.9342584 +1 7 3 8
H 1.09470217 +1 117.4213680 +1 0.6087174 +1 15 7 3
S 2.30373772 +1 92.3051223 +1 -177.6271426 +1 1 4 2
C 1.74725182 +1 99.9147228 +1 165.5775475 +1 17 1 3
N 1.37818760 +1 120.0861301 +1 13.1528643 +1 18 17 1
O 1.28944344 +1 119.9594443 +1 -0.4228954 +1 19 18 17
O 2.27059628 +1 92.3317275 +1 84.9464576 +1 1 2 8
H 0.97713033 +1 99.5467210 +1 -43.1182148 +1 21 1 2
H 0.97372296 +1 104.6951173 +1 -107.0412946 +1 21 1 22
C 1.36204034 +1 122.4327910 +1 -179.9999580 +1 19 18 20
C 1.39290328 +1 119.5897042 +1 -0.7135546 +1 24 19 18
C 1.39352124 +1 119.7374155 +1 0.4181766 +1 25 24 19
C 1.39111610 +1 119.5205937 +1 0.0589446 +1 26 25 24
H 1.09375639 +1 120.1603029 +1 179.6879659 +1 27 26 25
H 1.08929411 +1 120.2579857 +1 179.8667382 +1 26 25 27
H 1.08900039 +1 119.4759345 +1 179.8401665 +1 25 24 26
H 1.09483212 +1 117.4436410 +1 179.8498742 +1 24 19 25