GENERAL INFO
| Title: | tC-DEA-T-like-TD-CAM-B3LYP-smd-H2O-d3bj-aug-ccpVDZ-abs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478321 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Pearce, Harrison |
| Formula: | C15H18N4OS |
| Calculation type: | Single point Structure |
| Method(s): | RCAM-B3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1274.59998614 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1274.5999861 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.4320 | -3.5056 | -1.0083 | 3.9187 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -97.1985 | -133.9074 | -138.0385 | -27.7420 | -0.2369 | 0.7495 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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