GENERAL INFO
| Title: | PMI5-NH2-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3870 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C6H8N6O |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -633.441273879 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -633.4412739 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0014 | 10.1201 | -18.0171 | 20.6648 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -77.6573 | -77.2792 | -71.2199 | -0.0004 | -0.0066 | -8.7950 |
Report data
This HTML file
