GENERAL INFO
| Title: | PMI4-NH2-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3874 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C5H7N5O |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -540.545043657 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -540.5450437 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0002 | 8.3137 | -15.2053 | 17.3297 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -65.9675 | -64.4636 | -59.3833 | -0.0000 | -0.0009 | -3.3879 |
Report data
This HTML file
