GENERAL INFO
| Title: | thymine_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320144 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Pearce, Harrison |
| Formula: | C5H6N2O2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -454.254331600 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -454.2543316 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 1.1082 | -6.8332 | 0.0017 | 6.9225 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -68.5065 | -46.5217 | -52.6498 | -4.7849 | -0.0020 | 0.0020 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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