GENERAL INFO

Title: probenazole_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400665
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
-3.2513 9.3723 0.1718 9.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0074 -100.1739 -101.7068 16.8755 -0.4176 0.9379

JOB |

Energies

Energy Value Units
SCF Done: -1065.24171592 Eh
Zero-point correction 0.176135 Eh
Thermal correction to Energy 0.189260 Eh
Thermal correction to Enthalpy 0.190205 Eh
Thermal correction to Gibbs Free Energy 0.135410 Eh
Sum of electronic and zero-point Energies -1065.065581 Eh
Sum of electronic and thermal Energies -1065.052455 Eh
Sum of electronic and thermal Enthalpies -1065.051511 Eh
Sum of electronic and thermal Free Energies -1065.106306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2513 9.3723 0.1718 9.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0074 -100.1739 -101.7068 16.8755 -0.4176 0.9379

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
-3.2513 9.3723 0.1718 9.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0074 -100.1738 -101.7068 16.8755 -0.4176 0.9379

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
-3.2513 9.3723 0.1718 9.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0074 -100.1738 -101.7068 16.8755 -0.4176 0.9379

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1065.34084764 Eh

Energy Value Units
HF -1065.3408476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2661 9.0824 0.1793 9.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0371 -99.1849 -100.6826 16.1372 -0.4125 0.9244

Report data Creative Commons License
This HTML file Creative Commons License