GENERAL INFO
| Title: | PMI2-OH-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3879 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C2H3N3O3 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -465.303110682 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -465.3031107 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.4055 | 3.4421 | -7.3965 | 8.8404 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -44.4800 | -48.8617 | -41.6094 | -1.4857 | 9.5986 | -8.9181 |
Report data
This HTML file
