GENERAL INFO
| Title: | PMI5-OH-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3868 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C6H7N5O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -653.256619175 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -653.2566192 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | -11.6197 | -14.5813 | 18.6449 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -75.6559 | -75.4345 | -95.9969 | -0.0000 | -0.0000 | 18.9752 |
Report data
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