GENERAL INFO
| Title: | //gas_molsimps Ni_32a_35//gas_molsimps/Ni_32a_35 VAC//gas_molsimps/Ni_32a_35/VAC HS Ni_32a_35_VAC_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195633 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H9N5NiO4 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1321.09987128 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1321.0998713 | Eh |
Spin
S^2
S**2 before annihilation = 2.0057Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 4.5228 | 2.2589 | 0.0004 | 5.0555 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -114.1632 | -109.6654 | -202.0459 | -18.9902 | -0.0089 | 0.0110 |
Report data
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