GENERAL INFO

Title: probenazole_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400669
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1065.24112200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6182 -9.5775 0.2837 9.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0295 -102.0560 -100.4621 -4.6683 4.4472 1.1104

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Energies

Energy Value Units
SCF Done: -1065.24112200 Eh
Zero-point correction 0.176228 Eh
Thermal correction to Energy 0.189315 Eh
Thermal correction to Enthalpy 0.190259 Eh
Thermal correction to Gibbs Free Energy 0.135374 Eh
Sum of electronic and zero-point Energies -1065.064894 Eh
Sum of electronic and thermal Energies -1065.051807 Eh
Sum of electronic and thermal Enthalpies -1065.050863 Eh
Sum of electronic and thermal Free Energies -1065.105748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6182 -9.5775 0.2837 9.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0295 -102.0560 -100.4621 -4.6683 4.4472 1.1104

JOB |

Energies

Energy Value Units
SCF Done: -1065.24112200 Eh

Energy Value Units
HF -1065.241122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6182 -9.5775 0.2837 9.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0295 -102.0560 -100.4621 -4.6683 4.4472 1.1104

JOB |

Energies

Energy Value Units
SCF Done: -1065.24112200 Eh

Energy Value Units
HF -1065.241122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6182 -9.5775 0.2837 9.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0295 -102.0560 -100.4621 -4.6683 4.4472 1.1104

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1065.34015564 Eh

Energy Value Units
HF -1065.3401556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4999 -9.3340 0.2525 9.3508

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3918 -100.8010 -99.5180 -4.4143 4.3126 1.1333

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