GENERAL INFO
| Title: | PMI4-OH-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3871 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C4H5N5O3 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -651.094660279 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -651.0946603 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.3283 | 7.4062 | 12.0080 | 14.4956 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -70.3025 | -71.8299 | -66.2612 | 1.8728 | 11.7394 | 24.1836 |
Report data
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