PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
tl(iii)o3s3 (jivqek)
8027 Tl(III)O3S3 (JIVQEK)
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ΔHf: 93.8 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.
KING PM7
Tl(III)O3S3 (JIVQEK)
H=93.8 HR=PW91D
Tl 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
S 2.51951441 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 2.44687977 +1 72.5369960 +1 0.0000000 +0 1 2 0
O -1.81551981 +1 1.5439575 +1 0.6807325 +1 0 0 0
O 0.25362953 +1 0.7994619 +1 2.3641762 +1 0 0 0
S -1.47298675 +1 0.2843113 +1 -2.0084800 +1 0 0 0
N 1.74173820 +1 2.4922140 +1 0.7624257 +1 0 0 0
N -0.75057857 +1 0.5064913 +1 3.0834034 +1 0 0 0
N -2.91131681 +1 1.3646265 +1 0.0615062 +1 0 0 0
C 2.67359629 +1 1.4888541 +1 0.9110028 +1 0 0 0
C 3.74552086 +1 1.6829926 +1 1.7883084 +1 0 0 0
H 4.47597780 +1 0.8827382 +1 1.9359072 +1 0 0 0
C 3.88190484 +1 2.8821672 +1 2.4775316 +1 0 0 0
H 4.71981683 +1 3.0351091 +1 3.1539385 +1 0 0 0
C 2.92681999 +1 3.8839577 +1 2.3019564 +1 0 0 0
H 3.01132601 +1 4.8313291 +1 2.8335714 +1 0 0 0
C 1.85135956 +1 3.6731538 +1 1.4491591 +1 0 0 0
H 1.05926670 +1 4.4118775 +1 1.2896393 +1 0 0 0
C -1.49681806 +1 -0.6211262 +1 2.8182036 +1 0 0 0
C -2.62301444 +1 -0.8866225 +1 3.6026995 +1 0 0 0
H -3.23618484 +1 -1.7663964 +1 3.3882248 +1 0 0 0
C -2.96763789 +1 -0.0410956 +1 4.6517648 +1 0 0 0
H -3.83928193 +1 -0.2551788 +1 5.2657469 +1 0 0 0
C -2.18507405 +1 1.0843165 +1 4.9059667 +1 0 0 0
H -2.42964626 +1 1.7594500 +1 5.7251460 +1 0 0 0
C -1.08206244 +1 1.3558964 +1 4.1050943 +1 0 0 0
H -0.44467104 +1 2.2333250 +1 4.2467772 +1 0 0 0
C -2.94349717 +1 0.7470488 +1 -1.1692228 +1 0 0 0
C -4.18235431 +1 0.5235310 +1 -1.7784577 +1 0 0 0
H -4.22725288 +1 0.0112787 +1 -2.7441106 +1 0 0 0
C -5.35922692 +1 0.9435851 +1 -1.1674994 +1 0 0 0
H -6.32003533 +1 0.7723539 +1 -1.6480287 +1 0 0 0
C -5.29439476 +1 1.5847410 +1 0.0679376 +1 0 0 0
H -6.20051359 +1 1.9318257 +1 0.5646730 +1 0 0 0
C -4.06152505 +1 1.7808863 +1 0.6790741 +1 0 0 0
H -3.95263216 +1 2.2692908 +1 1.6517151 +1 0 0 0
S -1.02960278 +1 -1.7198927 +1 1.5372499 +1 0 0 0