GENERAL INFO
| Title: | PMI3-NH2-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3877 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C3H5N5O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -538.383712766 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -538.3837128 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.5508 | 4.0785 | -12.5134 | 13.4062 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -58.9798 | -61.4735 | -38.7356 | -2.2909 | 6.1783 | -8.0019 |
Report data
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