GENERAL INFO
| Title: | pmi6 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4225 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C6H8N6 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -558.517718592 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -558.5177186 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 11.0622 | 10.1438 | 15.0090 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.6809 | -72.1369 | -63.0274 | -0.0000 | -0.0000 | 0.4776 |
Report data
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