GENERAL INFO
| Title: | pmi5 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3922 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C5H7N5 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -465.622521289 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -465.6225213 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 9.2577 | 7.8010 | 12.1062 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -60.9867 | -60.5604 | -49.7642 | 0.0000 | 0.0000 | -1.5134 |
Report data
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