GENERAL INFO
| Title: | azo-orangeIV-tddft |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321942 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Nieto Faza, Olalla |
| Formula: | C18H14N3O3NaS |
| 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: | -1644.74613175 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1644.7461317 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.1599 | -5.3783 | 8.8105 | 10.5460 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -89.7714 | -135.3821 | -154.9302 | -57.4610 | 60.0889 | -8.0895 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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