GENERAL INFO
| Title: | tC-DEA-T-like-CAM-B3LYP-ccpVDZ-smd-H2O-d3bj-abs |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/478318 |
| 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: | -1274.53672512 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1274.5367251 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.9705 | -2.8399 | -0.9306 | 3.1421 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -94.6064 | -129.9664 | -135.1555 | -24.2626 | 0.0704 | 0.6722 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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