GENERAL INFO
| Title: | PMI3-OH-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3875 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C3H4N4O3 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -558.198781058 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -558.1987811 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.9978 | 5.0923 | 9.6517 | 11.6219 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -57.2915 | -60.3911 | -53.2583 | 1.7760 | 12.5810 | 14.9157 |
Report data
This HTML file
