GENERAL INFO

Title: thifluzamide_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423735
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: -6904.97266734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9754 1.6677 4.3668 8.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4927 -176.3322 -165.2254 -1.8942 13.3690 6.5068

JOB |

Energies

Energy Value Units
SCF Done: -6904.97266734 Eh
Zero-point correction 0.180953 Eh
Thermal correction to Energy 0.205774 Eh
Thermal correction to Enthalpy 0.206718 Eh
Thermal correction to Gibbs Free Energy 0.119603 Eh
Sum of electronic and zero-point Energies -6904.791715 Eh
Sum of electronic and thermal Energies -6904.766893 Eh
Sum of electronic and thermal Enthalpies -6904.765949 Eh
Sum of electronic and thermal Free Energies -6904.853064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9754 1.6676 4.3668 8.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4927 -176.3322 -165.2254 -1.8942 13.3690 6.5068

JOB |

Energies

Energy Value Units
SCF Done: -6904.97266734 Eh

Energy Value Units
HF -6904.9726673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9754 1.6677 4.3668 8.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4927 -176.3322 -165.2254 -1.8942 13.3690 6.5068

JOB |

Energies

Energy Value Units
SCF Done: -6904.97266734 Eh

Energy Value Units
HF -6904.9726673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9754 1.6677 4.3668 8.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4927 -176.3322 -165.2254 -1.8942 13.3690 6.5068

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -6905.08083360 Eh

Energy Value Units
HF -6905.0808336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9537 1.5635 4.3323 8.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1201 -175.9404 -164.4219 -1.7024 13.1399 6.3412

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