GENERAL INFO

Title: thiazopyr_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378753
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

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Energies

Energy Value Units
SCF Done: -1777.79525026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 5.4012 0.3526 5.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7961 -156.0849 -170.6805 7.6050 -8.9105 8.1251

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Energies

Energy Value Units
SCF Done: -1777.79525026 Eh
Zero-point correction 0.318163 Eh
Thermal correction to Energy 0.344139 Eh
Thermal correction to Enthalpy 0.345083 Eh
Thermal correction to Gibbs Free Energy 0.260050 Eh
Sum of electronic and zero-point Energies -1777.477087 Eh
Sum of electronic and thermal Energies -1777.451111 Eh
Sum of electronic and thermal Enthalpies -1777.450167 Eh
Sum of electronic and thermal Free Energies -1777.535200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 5.4012 0.3526 5.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7961 -156.0849 -170.6805 7.6050 -8.9105 8.1251

JOB |

Energies

Energy Value Units
SCF Done: -1777.79525026 Eh

Energy Value Units
HF -1777.7952503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 5.4012 0.3526 5.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7961 -156.0849 -170.6805 7.6050 -8.9105 8.1251

JOB |

Energies

Energy Value Units
SCF Done: -1777.79525026 Eh

Energy Value Units
HF -1777.7952503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 5.4012 0.3526 5.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7961 -156.0849 -170.6805 7.6050 -8.9105 8.1251

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1777.89071863 Eh

Energy Value Units
HF -1777.8907186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3477 5.2323 0.4174 5.4191

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4547 -155.7714 -169.5644 7.5541 -9.1566 7.9924

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