GENERAL INFO

Title: thifluzamide_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423743
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: -6904.95473284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8707 1.6665 0.7498 3.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2586 -173.5495 -182.2420 4.6412 20.6557 1.4588

JOB |

Energies

Energy Value Units
SCF Done: -6904.95473284 Eh
Zero-point correction 0.181857 Eh
Thermal correction to Energy 0.206738 Eh
Thermal correction to Enthalpy 0.207682 Eh
Thermal correction to Gibbs Free Energy 0.119481 Eh
Sum of electronic and zero-point Energies -6904.772876 Eh
Sum of electronic and thermal Energies -6904.747995 Eh
Sum of electronic and thermal Enthalpies -6904.747051 Eh
Sum of electronic and thermal Free Energies -6904.835252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8707 1.6665 0.7498 3.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2587 -173.5495 -182.2420 4.6412 20.6557 1.4588

JOB |

Energies

Energy Value Units
SCF Done: -6904.95473284 Eh

Energy Value Units
HF -6904.9547328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8707 1.6665 0.7498 3.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2586 -173.5495 -182.2420 4.6412 20.6557 1.4588

JOB |

Energies

Energy Value Units
SCF Done: -6904.95473284 Eh

Energy Value Units
HF -6904.9547328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8707 1.6665 0.7498 3.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2586 -173.5495 -182.2420 4.6412 20.6557 1.4588

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6905.06466997 Eh

Energy Value Units
HF -6905.06467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6798 1.6317 0.6383 3.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9530 -173.2278 -180.9645 4.4513 19.8114 1.4371

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