GENERAL INFO

Title: benthiavalicarb_CONF695_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399651
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24FN3O3S
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: -1588.84917973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5602 2.1468 5.8033 9.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7398 -162.7919 -162.9643 -2.6912 -0.0972 -1.2416

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Energies

Energy Value Units
SCF Done: -1588.84917973 Eh
Zero-point correction 0.404971 Eh
Thermal correction to Energy 0.432055 Eh
Thermal correction to Enthalpy 0.432999 Eh
Thermal correction to Gibbs Free Energy 0.341504 Eh
Sum of electronic and zero-point Energies -1588.444209 Eh
Sum of electronic and thermal Energies -1588.417124 Eh
Sum of electronic and thermal Enthalpies -1588.416180 Eh
Sum of electronic and thermal Free Energies -1588.507676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5602 2.1468 5.8033 9.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7398 -162.7919 -162.9643 -2.6912 -0.0972 -1.2416

JOB |

Energies

Energy Value Units
SCF Done: -1588.84917973 Eh

Energy Value Units
HF -1588.8491797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5602 2.1468 5.8033 9.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7398 -162.7919 -162.9643 -2.6912 -0.0972 -1.2416

JOB |

Energies

Energy Value Units
SCF Done: -1588.84917973 Eh

Energy Value Units
HF -1588.8491797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5602 2.1468 5.8033 9.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7398 -162.7919 -162.9643 -2.6912 -0.0972 -1.2416

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1588.93494791 Eh

Energy Value Units
HF -1588.9349479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5167 2.1373 5.7270 8.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6350 -162.4647 -162.3962 -2.2485 -0.6098 -1.2310

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