GENERAL INFO

Title: thifluzamide_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249652
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: -6904.97311259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3687 -0.3073 1.5686 8.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6963 -178.0273 -163.3868 8.3328 -1.7263 -4.4697

JOB |

Energies

Energy Value Units
SCF Done: -6904.97311259 Eh
Zero-point correction 0.181121 Eh
Thermal correction to Energy 0.204938 Eh
Thermal correction to Enthalpy 0.205882 Eh
Thermal correction to Gibbs Free Energy 0.122836 Eh
Sum of electronic and zero-point Energies -6904.791991 Eh
Sum of electronic and thermal Energies -6904.768175 Eh
Sum of electronic and thermal Enthalpies -6904.767231 Eh
Sum of electronic and thermal Free Energies -6904.850277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3687 -0.3073 1.5686 8.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6963 -178.0273 -163.3868 8.3328 -1.7263 -4.4697

JOB |

Energies

Energy Value Units
SCF Done: -6904.97311259 Eh

Energy Value Units
HF -6904.9731126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3687 -0.3073 1.5686 8.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6963 -178.0273 -163.3868 8.3328 -1.7263 -4.4697

JOB |

Energies

Energy Value Units
SCF Done: -6904.97311259 Eh

Energy Value Units
HF -6904.9731126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3687 -0.3073 1.5686 8.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.6963 -178.0273 -163.3868 8.3328 -1.7263 -4.4697

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6905.08119416 Eh

Energy Value Units
HF -6905.0811942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3271 -0.3669 1.4924 8.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3697 -177.4221 -162.7455 8.1198 -2.0923 -4.6374

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