GENERAL INFO

Title: thifluzamide_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423731
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -6904.96626861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6543 1.7229 4.7081 9.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1904 -176.4863 -165.0316 2.2482 -14.0812 6.9408

JOB |

Energies

Energy Value Units
SCF Done: -6904.96626861 Eh
Zero-point correction 0.181002 Eh
Thermal correction to Energy 0.205811 Eh
Thermal correction to Enthalpy 0.206755 Eh
Thermal correction to Gibbs Free Energy 0.119744 Eh
Sum of electronic and zero-point Energies -6904.785266 Eh
Sum of electronic and thermal Energies -6904.760458 Eh
Sum of electronic and thermal Enthalpies -6904.759514 Eh
Sum of electronic and thermal Free Energies -6904.846525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6543 1.7229 4.7081 9.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1904 -176.4863 -165.0316 2.2482 -14.0813 6.9408

JOB |

Energies

Energy Value Units
SCF Done: -6904.96626861 Eh

Energy Value Units
HF -6904.9662686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6543 1.7229 4.7081 9.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1904 -176.4863 -165.0316 2.2482 -14.0812 6.9408

JOB |

Energies

Energy Value Units
SCF Done: -6904.96626861 Eh

Energy Value Units
HF -6904.9662686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6543 1.7229 4.7081 9.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1904 -176.4863 -165.0316 2.2482 -14.0812 6.9408

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6905.07418633 Eh

Energy Value Units
HF -6905.0741863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6376 1.6156 4.6806 9.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.8967 -176.1087 -164.2056 2.0789 -13.8621 6.7783

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