GENERAL INFO
| Title: | eqe_exc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88272 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Solé Daura, Albert |
| Formula: | C20H14N2O4S2 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RwB97XD TD-FC - Grimme-D2 |
| Temperature | 298.150 K |
| Pressure | 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | UFF |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1976.96805343 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3884 | -3.5323 | -4.9646 | 6.2492 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -162.7260 | -171.2842 | -93.2815 | -10.1187 | 1.1391 | 32.1666 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1976.96805343 | Eh |
| Zero-point correction | 0.309863 | Eh |
| Thermal correction to Energy | 0.331675 | Eh |
| Thermal correction to Enthalpy | 0.332619 | Eh |
| Thermal correction to Gibbs Free Energy | 0.256987 | Eh |
| Sum of electronic and zero-point Energies | -1976.576712 | Eh |
| Sum of electronic and thermal Energies | -1976.554901 | Eh |
| Sum of electronic and thermal Enthalpies | -1976.553956 | Eh |
| Sum of electronic and thermal Free Energies | -1976.629588 | Eh |
IR spectrum
Selected frequency:
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.3884 | -3.5323 | -4.9646 | 6.2492 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -162.7261 | -171.2842 | -93.2815 | -10.1187 | 1.1392 | 32.1666 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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