GENERAL INFO
| Title: | PMI2-NH2-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3881 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C2H4N4O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -445.487773879 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -445.4877739 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7818 | 2.4945 | -9.8920 | 10.3561 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -46.1521 | -49.3758 | -32.8636 | -2.2775 | 3.6296 | -3.6280 |
Report data
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