GENERAL INFO
| Title: | tC-H_tdb3-gd3bj_augccpVDZ@ccpVDZ_smd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320127 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Pearce, Harrison |
| Formula: | C11H9N3OS |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1062.46976257 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1062.4697626 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -5.1331 | -5.5799 | 1.4140 | 7.7126 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -101.3455 | -97.4134 | -103.1214 | -32.1780 | 0.7776 | -2.1735 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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