Title: | //b3lyp_molsimps Ni_32a_35//b3lyp_molsimps/Ni_32a_35 VAC//b3lyp_molsimps/Ni_32a_35/VAC HS Ni_32a_35_VAC_HSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196227 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C15H9N5NiO4 |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 0 3 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1321.19339924 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1321.1933992 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.9404 | 2.4980 | 0.0006 | 4.6655 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-106.6140 | -100.7360 | -221.6458 | -26.1254 | -0.0128 | 0.0144 |