GENERAL INFO

Title: thifluzamide_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423737
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

JOB |

Energies

Energy Value Units
SCF Done: -6904.97290543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0651 4.9587 -6.4315 8.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9571 -170.7567 -181.6407 24.9149 -20.5381 -1.4096

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Energies

Energy Value Units
SCF Done: -6904.97290543 Eh
Zero-point correction 0.181163 Eh
Thermal correction to Energy 0.206057 Eh
Thermal correction to Enthalpy 0.207001 Eh
Thermal correction to Gibbs Free Energy 0.119602 Eh
Sum of electronic and zero-point Energies -6904.791743 Eh
Sum of electronic and thermal Energies -6904.766849 Eh
Sum of electronic and thermal Enthalpies -6904.765905 Eh
Sum of electronic and thermal Free Energies -6904.853303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0651 4.9587 -6.4315 8.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9571 -170.7567 -181.6407 24.9149 -20.5381 -1.4096

JOB |

Energies

Energy Value Units
SCF Done: -6904.97290543 Eh

Energy Value Units
HF -6904.9729054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0651 4.9587 -6.4315 8.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9571 -170.7567 -181.6407 24.9149 -20.5381 -1.4096

JOB |

Energies

Energy Value Units
SCF Done: -6904.97290543 Eh

Energy Value Units
HF -6904.9729054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0651 4.9587 -6.4315 8.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9571 -170.7567 -181.6407 24.9149 -20.5381 -1.4096

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -6905.08109500 Eh

Energy Value Units
HF -6905.081095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1701 4.7983 -6.2822 7.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0058 -170.5519 -180.4413 24.2970 -20.2131 -1.5482

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