GENERAL INFO

Title: probenazole_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400668
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: -1065.24125362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4777 -9.6637 -0.7460 9.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5822 -104.9686 -99.2261 9.5241 -7.4846 0.6623

JOB |

Energies

Energy Value Units
SCF Done: -1065.24125362 Eh
Zero-point correction 0.176318 Eh
Thermal correction to Energy 0.189279 Eh
Thermal correction to Enthalpy 0.190223 Eh
Thermal correction to Gibbs Free Energy 0.135964 Eh
Sum of electronic and zero-point Energies -1065.064936 Eh
Sum of electronic and thermal Energies -1065.051975 Eh
Sum of electronic and thermal Enthalpies -1065.051030 Eh
Sum of electronic and thermal Free Energies -1065.105290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4777 -9.6637 -0.7460 9.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5821 -104.9686 -99.2261 9.5241 -7.4846 0.6623

JOB |

Energies

Energy Value Units
SCF Done: -1065.24125362 Eh

Energy Value Units
HF -1065.2412536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4777 -9.6637 -0.7460 9.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5822 -104.9686 -99.2261 9.5241 -7.4846 0.6623

JOB |

Energies

Energy Value Units
SCF Done: -1065.24125362 Eh

Energy Value Units
HF -1065.2412536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4777 -9.6637 -0.7460 9.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5822 -104.9686 -99.2261 9.5241 -7.4846 0.6623

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1065.34049494 Eh

Energy Value Units
HF -1065.3404949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5779 -9.3990 -0.7623 9.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8029 -103.7312 -98.2853 9.0896 -7.3391 0.6990

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