GENERAL INFO

Title: thifluzamide_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423740
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: -6904.95431832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6514 1.8290 -0.9178 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1458 -174.5852 -184.6293 2.1556 -16.8965 0.1677

JOB |

Energies

Energy Value Units
SCF Done: -6904.95431832 Eh
Zero-point correction 0.181980 Eh
Thermal correction to Energy 0.206858 Eh
Thermal correction to Enthalpy 0.207802 Eh
Thermal correction to Gibbs Free Energy 0.120049 Eh
Sum of electronic and zero-point Energies -6904.772338 Eh
Sum of electronic and thermal Energies -6904.747461 Eh
Sum of electronic and thermal Enthalpies -6904.746517 Eh
Sum of electronic and thermal Free Energies -6904.834269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6514 1.8290 -0.9178 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1458 -174.5852 -184.6293 2.1556 -16.8965 0.1677

JOB |

Energies

Energy Value Units
SCF Done: -6904.95431832 Eh

Energy Value Units
HF -6904.9543183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6514 1.8290 -0.9178 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1458 -174.5852 -184.6293 2.1556 -16.8965 0.1677

JOB |

Energies

Energy Value Units
SCF Done: -6904.95431832 Eh

Energy Value Units
HF -6904.9543183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6514 1.8290 -0.9178 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1458 -174.5852 -184.6293 2.1556 -16.8965 0.1677

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6905.06450250 Eh

Energy Value Units
HF -6905.0645025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4343 1.7938 -0.8093 3.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9649 -174.1625 -183.3129 1.9121 -16.0770 0.1243

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