GENERAL INFO

Title: thifluzamide_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423734
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: -6904.96589711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9328 3.3317 -1.0487 4.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5857 -172.5160 -184.1759 -16.7705 -21.8247 -0.1187

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Energies

Energy Value Units
SCF Done: -6904.96589711 Eh
Zero-point correction 0.181758 Eh
Thermal correction to Energy 0.206353 Eh
Thermal correction to Enthalpy 0.207298 Eh
Thermal correction to Gibbs Free Energy 0.122638 Eh
Sum of electronic and zero-point Energies -6904.784139 Eh
Sum of electronic and thermal Energies -6904.759544 Eh
Sum of electronic and thermal Enthalpies -6904.758600 Eh
Sum of electronic and thermal Free Energies -6904.843259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9328 3.3317 -1.0487 4.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5857 -172.5160 -184.1759 -16.7705 -21.8247 -0.1187

JOB |

Energies

Energy Value Units
SCF Done: -6904.96589711 Eh

Energy Value Units
HF -6904.9658971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9328 3.3317 -1.0487 4.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5858 -172.5160 -184.1759 -16.7705 -21.8247 -0.1187

JOB |

Energies

Energy Value Units
SCF Done: -6904.96589711 Eh

Energy Value Units
HF -6904.9658971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9328 3.3317 -1.0487 4.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5857 -172.5160 -184.1759 -16.7705 -21.8247 -0.1187

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6905.07397407 Eh

Energy Value Units
HF -6905.0739741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7498 3.2249 -1.1753 4.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1976 -172.2582 -182.9901 -16.3370 -21.2674 0.0140

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