GENERAL INFO

Title: thifluzamide_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423738
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -6904.97309209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9474 3.1949 -0.5696 4.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4237 -172.6434 -184.1011 -15.5243 -21.6137 0.0412

JOB |

Energies

Energy Value Units
SCF Done: -6904.97309209 Eh
Zero-point correction 0.181587 Eh
Thermal correction to Energy 0.206299 Eh
Thermal correction to Enthalpy 0.207243 Eh
Thermal correction to Gibbs Free Energy 0.121538 Eh
Sum of electronic and zero-point Energies -6904.791506 Eh
Sum of electronic and thermal Energies -6904.766793 Eh
Sum of electronic and thermal Enthalpies -6904.765849 Eh
Sum of electronic and thermal Free Energies -6904.851554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9474 3.1949 -0.5696 4.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4237 -172.6434 -184.1011 -15.5243 -21.6137 0.0412

JOB |

Energies

Energy Value Units
SCF Done: -6904.97309209 Eh

Energy Value Units
HF -6904.9730921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9474 3.1949 -0.5696 4.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4237 -172.6434 -184.1011 -15.5243 -21.6138 0.0412

JOB |

Energies

Energy Value Units
SCF Done: -6904.97309209 Eh

Energy Value Units
HF -6904.9730921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9474 3.1949 -0.5696 4.3839

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4237 -172.6434 -184.1011 -15.5243 -21.6138 0.0412

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6905.08144784 Eh

Energy Value Units
HF -6905.0814478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7639 3.0975 -0.6847 4.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0302 -172.3702 -182.8989 -15.0881 -20.9954 0.1814

Report data Creative Commons License
This HTML file Creative Commons License