GENERAL INFO
| Title: | PMI6-OH-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3747 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C6H7N7O3 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -836.886747280 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -836.8867473 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4635 | 11.3221 | 16.8794 | 20.3776 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -94.9124 | -96.5567 | -98.0251 | -1.5210 | -6.7488 | 44.9830 |
Report data
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