GENERAL INFO

Title: probenazole_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400663
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9NO3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1065.24351852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4160 9.3212 0.0058 10.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7772 -94.4338 -104.7276 -22.9081 0.0135 -0.0176

JOB |

Energies

Energy Value Units
SCF Done: -1065.24351852 Eh
Zero-point correction 0.175818 Eh
Thermal correction to Energy 0.188994 Eh
Thermal correction to Enthalpy 0.189938 Eh
Thermal correction to Gibbs Free Energy 0.134708 Eh
Sum of electronic and zero-point Energies -1065.067700 Eh
Sum of electronic and thermal Energies -1065.054524 Eh
Sum of electronic and thermal Enthalpies -1065.053580 Eh
Sum of electronic and thermal Free Energies -1065.108811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4160 9.3212 0.0058 10.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7772 -94.4338 -104.7276 -22.9081 0.0135 -0.0176

JOB |

Energies

Energy Value Units
SCF Done: -1065.24351852 Eh

Energy Value Units
HF -1065.2435185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4160 9.3212 0.0058 10.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7772 -94.4339 -104.7276 -22.9081 0.0135 -0.0176

JOB |

Energies

Energy Value Units
SCF Done: -1065.24351852 Eh

Energy Value Units
HF -1065.2435185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4160 9.3212 0.0058 10.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7772 -94.4339 -104.7276 -22.9081 0.0135 -0.0176

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1065.34207190 Eh

Energy Value Units
HF -1065.3420719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3914 9.0175 0.0057 10.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5820 -93.5911 -103.6560 -22.0403 0.0131 -0.0172

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