GENERAL INFO
| Title: | //gas_molsimps Co_32a_34//gas_molsimps/Co_32a_34 VAC//gas_molsimps/Co_32a_34/VAC HS Co_32a_34_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195949 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C19H13CoN6O2 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1355.83086364 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1355.8308636 | Eh |
Spin
S^2
S**2 before annihilation = 3.7591Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0757 | 10.7861 | 2.2263 | 11.2074 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -100.2694 | -153.5323 | -127.3549 | 15.4081 | 25.7921 | -12.1598 |
Report data
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