GENERAL INFO
| Title: | PMI4-NH2-NO2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/3757 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Besalú-Sala, Pau |
| Formula: | C4H6N6O2 |
| Calculation type: | Single point Structure |
| Method(s): | RHF |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -631.279804358 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -631.2798044 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.4053 | 6.1317 | -15.1964 | 16.5624 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.0706 | -73.5528 | -44.8823 | -2.0177 | 7.0441 | -14.9922 |
Report data
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