GENERAL INFO
| Title: | PMI6-NH2-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3749 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C6H8N8O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -817.072248283 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -817.0722483 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.2088 | 10.1443 | -20.5757 | 22.9723 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -96.7675 | -99.8586 | -60.7749 | -1.4484 | 5.3390 | -34.8916 |
Report data
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