GENERAL INFO
| Title: | /AB-DB Quinoxalines - Carbadox 0 Quinoxalines - Carbadox 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499867 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C11H10N4O4 |
| 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: | -944.972331638 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -944.9723316 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.2459 | -3.5771 | -0.0013 | 3.5855 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -64.3244 | -122.1022 | -107.4678 | -5.8276 | 0.0062 | -0.0002 |
Report data
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