GENERAL INFO
| Title: | aza-blue-dye-tddft |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321944 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Nieto Faza, Olalla |
| Formula: | C16H10N4O10Na2S2 |
| 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: | -2708.07669903 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2708.076699 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.9793 | 10.8641 | -1.5581 | 11.6744 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -88.7332 | -162.2230 | -194.9450 | -13.1430 | -71.4105 | 42.5574 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
This HTML file
