GENERAL INFO

Title: thifluzamide_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423733
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: -6904.96667168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0978 -0.3043 1.6823 9.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3360 -178.8216 -162.3796 8.7616 -1.6035 -4.2877

JOB |

Energies

Energy Value Units
SCF Done: -6904.96667168 Eh
Zero-point correction 0.181288 Eh
Thermal correction to Energy 0.205938 Eh
Thermal correction to Enthalpy 0.206882 Eh
Thermal correction to Gibbs Free Energy 0.121297 Eh
Sum of electronic and zero-point Energies -6904.785384 Eh
Sum of electronic and thermal Energies -6904.760734 Eh
Sum of electronic and thermal Enthalpies -6904.759790 Eh
Sum of electronic and thermal Free Energies -6904.845375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0978 -0.3043 1.6823 9.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3360 -178.8216 -162.3796 8.7616 -1.6035 -4.2877

JOB |

Energies

Energy Value Units
SCF Done: -6904.96667168 Eh

Energy Value Units
HF -6904.9666717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0978 -0.3043 1.6823 9.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3360 -178.8216 -162.3796 8.7616 -1.6035 -4.2877

JOB |

Energies

Energy Value Units
SCF Done: -6904.96667168 Eh

Energy Value Units
HF -6904.9666717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0978 -0.3043 1.6823 9.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.3360 -178.8216 -162.3796 8.7616 -1.6035 -4.2877

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6905.07449971 Eh

Energy Value Units
HF -6905.0744997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0654 -0.3668 1.5975 9.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0457 -178.2263 -161.7284 8.5851 -2.0037 -4.4699

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