GENERAL INFO

Title: thiazopyr_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378752
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H17F5N2O2S
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: -1777.79525021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3804 5.4001 0.3513 5.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7950 -156.0852 -170.6804 7.6033 -8.9142 8.1271

JOB |

Energies

Energy Value Units
SCF Done: -1777.79525021 Eh
Zero-point correction 0.318161 Eh
Thermal correction to Energy 0.344137 Eh
Thermal correction to Enthalpy 0.345081 Eh
Thermal correction to Gibbs Free Energy 0.260049 Eh
Sum of electronic and zero-point Energies -1777.477090 Eh
Sum of electronic and thermal Energies -1777.451114 Eh
Sum of electronic and thermal Enthalpies -1777.450169 Eh
Sum of electronic and thermal Free Energies -1777.535201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3804 5.4001 0.3513 5.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7950 -156.0852 -170.6804 7.6033 -8.9142 8.1271

JOB |

Energies

Energy Value Units
SCF Done: -1777.79525021 Eh

Energy Value Units
HF -1777.7952502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3804 5.4001 0.3513 5.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7950 -156.0852 -170.6804 7.6033 -8.9142 8.1271

JOB |

Energies

Energy Value Units
SCF Done: -1777.79525021 Eh

Energy Value Units
HF -1777.7952502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3804 5.4001 0.3513 5.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7950 -156.0852 -170.6804 7.6033 -8.9142 8.1271

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.89071810 Eh

Energy Value Units
HF -1777.8907181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3463 5.2312 0.4162 5.4176

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4536 -155.7718 -169.5643 7.5524 -9.1601 7.9943

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