GENERAL INFO
| Title: | pmi3 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3924 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C3H5N3 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -279.833351771 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -279.8333518 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | 5.6104 | 3.7795 | 6.7647 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -37.5839 | -37.0759 | -28.5397 | -0.0000 | -0.0000 | -2.8200 |
Report data
This HTML file
