GENERAL INFO
| Title: | ebe_1e_exc |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/88282 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | Solé Daura, Albert |
| Formula: | C18H12N2O4S3 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | UwB97XD TD-FC - Grimme-D2 |
| Temperature | 298.150 K |
| Pressure | 1.00000 atm |
MOLECULAR INFO
| Charge / Multiplicity: | -1 2 |
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: | -2297.85625140 | Eh |
Spin
S^2
S**2 before annihilation = 0.7815Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -15.8296 | -16.3655 | 13.1102 | 26.2732 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -240.5461 | -223.5479 | -186.5580 | -43.7919 | 51.1189 | 64.9207 |
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 |
|---|
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: | -2297.85625140 | Eh |
| Zero-point correction | 0.274865 | Eh |
| Thermal correction to Energy | 0.296744 | Eh |
| Thermal correction to Enthalpy | 0.297689 | Eh |
| Thermal correction to Gibbs Free Energy | 0.220689 | Eh |
| Sum of electronic and zero-point Energies | -2297.531180 | Eh |
| Sum of electronic and thermal Energies | -2297.509301 | Eh |
| Sum of electronic and thermal Enthalpies | -2297.508356 | Eh |
| Sum of electronic and thermal Free Energies | -2297.585356 | Eh |
Spin
S^2
S**2 before annihilation = 0.7815IR spectrum
Selected frequency:
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -15.8296 | -16.3655 | 13.1102 | 26.2732 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -240.5461 | -223.5479 | -186.5580 | -43.7918 | 51.1189 | 64.9207 |
Final Excitation Energies
| no. | Type | Energy (eV) | Wavelength (nm) | Osc. | s^2 | Orbitals |
|---|
Report data
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