GENERAL INFO
| Title: | PMI6-OH-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3864 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C7H8N6O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -746.152538915 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -746.1525389 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | -13.2474 | -17.1489 | 21.6698 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -87.3460 | -87.5019 | -117.5275 | 0.0000 | 0.0000 | 26.4236 |
Report data
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