GENERAL INFO
| Title: | PMI3-OH-CHO |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3876 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C4H5N3O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -467.465253441 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -467.4652534 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.0000 | -8.3009 | 9.6487 | 12.7280 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -52.2679 | -51.5367 | -59.9374 | -0.0000 | -0.0000 | -8.8436 |
Report data
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