GENERAL INFO
| Title: | tC-DEA+6H2O_tdpbe_tzvp_smd |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/320096 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Pearce, Harrison |
| Formula: | C15H30N4O7S |
| Calculation type: | Single point Structure |
| Method(s): | RPBE1PBE TD-FC |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1732.41433255 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1732.4143325 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.0687 | -5.9596 | -4.1252 | 12.4062 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -173.1216 | -164.6810 | -189.8850 | 29.5957 | 17.3482 | 30.8104 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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