GENERAL INFO
| Title: | PMI5-NH2-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3753 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C5H7N7O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -724.175994088 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -724.1759941 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7740 | 8.2042 | -17.8914 | 19.7626 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.6532 | -86.3704 | -52.0243 | -1.6650 | 6.3600 | -24.0491 |
Report data
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