GENERAL INFO

Title: thifluzamide_CONF30_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423736
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H6Br2F6N2O2S
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: -6904.97311116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0027 -3.3449 -0.0331 4.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4047 -173.4132 -189.8875 14.3062 11.1418 -2.3009

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Energies

Energy Value Units
SCF Done: -6904.97311116 Eh
Zero-point correction 0.181619 Eh
Thermal correction to Energy 0.206265 Eh
Thermal correction to Enthalpy 0.207209 Eh
Thermal correction to Gibbs Free Energy 0.121966 Eh
Sum of electronic and zero-point Energies -6904.791492 Eh
Sum of electronic and thermal Energies -6904.766846 Eh
Sum of electronic and thermal Enthalpies -6904.765902 Eh
Sum of electronic and thermal Free Energies -6904.851146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0027 -3.3449 -0.0331 4.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4046 -173.4132 -189.8875 14.3062 11.1418 -2.3009

JOB |

Energies

Energy Value Units
SCF Done: -6904.97311116 Eh

Energy Value Units
HF -6904.9731112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0027 -3.3449 -0.0331 4.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4047 -173.4132 -189.8875 14.3062 11.1418 -2.3009

JOB |

Energies

Energy Value Units
SCF Done: -6904.97311116 Eh

Energy Value Units
HF -6904.9731112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0027 -3.3449 -0.0331 4.4950

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4047 -173.4132 -189.8875 14.3062 11.1418 -2.3009

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -6905.08145752 Eh

Energy Value Units
HF -6905.0814575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7969 -3.2504 0.0392 4.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2730 -173.1344 -188.5063 13.7820 10.4795 -2.0967

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