GENERAL INFO
| Title: | aza-mordant-red-tddft |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/321943 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Nieto Faza, Olalla |
| Formula: | C16H11N3O10S2 |
| 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: | -2329.10503707 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2329.1050371 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -10.5503 | -4.3906 | 4.9481 | 12.4528 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -290.4618 | -165.1355 | -191.6501 | -0.2290 | -23.4663 | 9.9926 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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