GENERAL INFO

Title: probenazole_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400664
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: -1065.24329540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7027 -10.4254 0.1834 10.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4058 -102.6871 -100.6248 -5.0176 4.8430 1.0056

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Energies

Energy Value Units
SCF Done: -1065.24329540 Eh
Zero-point correction 0.176131 Eh
Thermal correction to Energy 0.189181 Eh
Thermal correction to Enthalpy 0.190125 Eh
Thermal correction to Gibbs Free Energy 0.135623 Eh
Sum of electronic and zero-point Energies -1065.067165 Eh
Sum of electronic and thermal Energies -1065.054114 Eh
Sum of electronic and thermal Enthalpies -1065.053170 Eh
Sum of electronic and thermal Free Energies -1065.107672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7027 -10.4254 0.1834 10.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4058 -102.6871 -100.6248 -5.0176 4.8430 1.0056

JOB |

Energies

Energy Value Units
SCF Done: -1065.24329540 Eh

Energy Value Units
HF -1065.2432954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7027 -10.4254 0.1834 10.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4058 -102.6871 -100.6248 -5.0176 4.8430 1.0056

JOB |

Energies

Energy Value Units
SCF Done: -1065.24329540 Eh

Energy Value Units
HF -1065.2432954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7027 -10.4254 0.1834 10.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4058 -102.6871 -100.6248 -5.0176 4.8430 1.0056

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1065.34161220 Eh

Energy Value Units
HF -1065.3416122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5786 -10.1724 0.1524 10.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7691 -101.3794 -99.6793 -4.7509 4.7076 1.0265

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