GENERAL INFO
| Title: | PA4-NH2-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3913 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C4H6N2O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -413.492788967 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -413.492789 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.7510 | -0.7028 | -9.0708 | 9.1289 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -50.4892 | -44.4714 | -44.8073 | 0.0186 | -3.6940 | -2.3613 |
Report data
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