GENERAL INFO
| Title: | DEA-tC-smd_water-d3bj-B3LYP-ccpVDZ-abs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478309 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Pearce, Harrison |
| Formula: | C15H18N4OS |
| 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: | -1275.05314289 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1275.0531429 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.7401 | -4.3817 | 1.3520 | 8.1520 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -110.8294 | -135.3297 | -134.0784 | 38.1300 | -0.4087 | -2.5064 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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