GENERAL INFO

Title: thifluzamide_CONF20_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423742
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: -6904.95479979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1497 1.7219 -1.1625 3.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1713 -173.5566 -187.6253 -4.6318 12.3108 -0.7335

JOB |

Energies

Energy Value Units
SCF Done: -6904.95479979 Eh
Zero-point correction 0.181873 Eh
Thermal correction to Energy 0.206744 Eh
Thermal correction to Enthalpy 0.207688 Eh
Thermal correction to Gibbs Free Energy 0.119602 Eh
Sum of electronic and zero-point Energies -6904.772927 Eh
Sum of electronic and thermal Energies -6904.748056 Eh
Sum of electronic and thermal Enthalpies -6904.747112 Eh
Sum of electronic and thermal Free Energies -6904.835198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1497 1.7219 -1.1625 3.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1713 -173.5566 -187.6253 -4.6318 12.3107 -0.7335

JOB |

Energies

Energy Value Units
SCF Done: -6904.95479979 Eh

Energy Value Units
HF -6904.9547998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1497 1.7219 -1.1625 3.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1713 -173.5566 -187.6253 -4.6318 12.3108 -0.7335

JOB |

Energies

Energy Value Units
SCF Done: -6904.95479979 Eh

Energy Value Units
HF -6904.9547998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1497 1.7219 -1.1625 3.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1713 -173.5566 -187.6253 -4.6318 12.3108 -0.7335

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6905.06473158 Eh

Energy Value Units
HF -6905.0647316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9349 1.6851 -1.0581 3.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1629 -173.2308 -186.1297 -4.4129 11.5715 -0.7616

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