GENERAL INFO
| Title: | /AB-DB Quinoxalines - Olaquindox 0 Quinoxalines - Olaquindox 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500577 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C12H13N3O4 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -930.174527819 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -930.1745278 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1520 | -2.3821 | 0.3693 | 3.9682 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -102.4146 | -113.8750 | -112.9854 | -10.0465 | 4.7970 | 2.3651 |
Report data
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