GENERAL INFO

Title: thifluzamide_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/249653
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: -6904.97311254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3687 -0.3079 1.5684 8.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7001 -178.0246 -163.3892 8.3353 -1.7291 -4.4702

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Energies

Energy Value Units
SCF Done: -6904.97311254 Eh
Zero-point correction 0.181121 Eh
Thermal correction to Energy 0.204937 Eh
Thermal correction to Enthalpy 0.205881 Eh
Thermal correction to Gibbs Free Energy 0.122840 Eh
Sum of electronic and zero-point Energies -6904.791992 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 -6904.850273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3687 -0.3079 1.5684 8.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7001 -178.0246 -163.3892 8.3353 -1.7291 -4.4702

JOB |

Energies

Energy Value Units
SCF Done: -6904.97311254 Eh

Energy Value Units
HF -6904.9731125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3687 -0.3079 1.5684 8.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7000 -178.0246 -163.3892 8.3353 -1.7291 -4.4702

JOB |

Energies

Energy Value Units
SCF Done: -6904.97311254 Eh

Energy Value Units
HF -6904.9731125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3687 -0.3079 1.5684 8.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7001 -178.0246 -163.3892 8.3353 -1.7291 -4.4702

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -6905.08119386 Eh

Energy Value Units
HF -6905.0811939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3271 -0.3675 1.4923 8.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3734 -177.4195 -162.7479 8.1222 -2.0949 -4.6379

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