GENERAL INFO

Title: thifluzamide_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423741
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

JOB |

Energies

Energy Value Units
SCF Done: -6904.95472903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8724 1.6391 0.7578 3.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2312 -173.5811 -182.2220 -4.4175 -20.7122 1.4269

JOB |

Energies

Energy Value Units
SCF Done: -6904.95472903 Eh
Zero-point correction 0.181822 Eh
Thermal correction to Energy 0.206733 Eh
Thermal correction to Enthalpy 0.207677 Eh
Thermal correction to Gibbs Free Energy 0.118895 Eh
Sum of electronic and zero-point Energies -6904.772908 Eh
Sum of electronic and thermal Energies -6904.747996 Eh
Sum of electronic and thermal Enthalpies -6904.747052 Eh
Sum of electronic and thermal Free Energies -6904.835834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8724 1.6391 0.7578 3.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2312 -173.5811 -182.2220 -4.4175 -20.7122 1.4269

JOB |

Energies

Energy Value Units
SCF Done: -6904.95472903 Eh

Energy Value Units
HF -6904.954729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8724 1.6391 0.7578 3.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2312 -173.5811 -182.2220 -4.4175 -20.7122 1.4269

JOB |

Energies

Energy Value Units
SCF Done: -6904.95472903 Eh

Energy Value Units
HF -6904.954729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8724 1.6391 0.7578 3.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2312 -173.5811 -182.2220 -4.4175 -20.7122 1.4269

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6905.06465986 Eh

Energy Value Units
HF -6905.0646599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6823 1.6071 0.6451 3.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9186 -173.2545 -180.9502 -4.2469 -19.8603 1.4103

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