GENERAL INFO

Title: probenazole_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400667
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

JOB |

Energies

Energy Value Units
SCF Done: -1065.24171592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2494 9.3713 -0.1714 9.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0085 -100.1695 -101.7123 -16.8786 -0.4154 -0.9405

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Energies

Energy Value Units
SCF Done: -1065.24171592 Eh
Zero-point correction 0.176137 Eh
Thermal correction to Energy 0.189263 Eh
Thermal correction to Enthalpy 0.190207 Eh
Thermal correction to Gibbs Free Energy 0.135406 Eh
Sum of electronic and zero-point Energies -1065.065579 Eh
Sum of electronic and thermal Energies -1065.052453 Eh
Sum of electronic and thermal Enthalpies -1065.051509 Eh
Sum of electronic and thermal Free Energies -1065.106310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2494 9.3713 -0.1714 9.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0085 -100.1695 -101.7123 -16.8786 -0.4154 -0.9405

JOB |

Energies

Energy Value Units
SCF Done: -1065.24171592 Eh

Energy Value Units
HF -1065.2417159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2494 9.3713 -0.1714 9.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0085 -100.1695 -101.7123 -16.8786 -0.4154 -0.9405

JOB |

Energies

Energy Value Units
SCF Done: -1065.24171592 Eh

Energy Value Units
HF -1065.2417159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2494 9.3713 -0.1714 9.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0085 -100.1695 -101.7123 -16.8786 -0.4154 -0.9405

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1065.34084872 Eh

Energy Value Units
HF -1065.3408487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2642 9.0815 -0.1789 9.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0384 -99.1806 -100.6879 -16.1402 -0.4103 -0.9269

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