GENERAL INFO
| Title: | /GROUP_B/Singlet 8-Pyrimidine |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/4312 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Escayola, Silvia |
| Formula: | C4H4N2 |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C2V | NOp | 4 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -264.258906256 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -264.2589063 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0000 | 0.0000 | 2.4987 | 2.4987 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -36.3142 | -37.8663 | -31.0413 | -0.0000 | -0.0000 | 0.0000 |
Report data
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