GENERAL INFO

Title: thiazopyr_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278982
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1777.79037147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3685 5.7081 0.1923 5.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2445 -155.3468 -171.3510 8.1740 -10.0313 8.2816

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Energies

Energy Value Units
SCF Done: -1777.79037147 Eh
Zero-point correction 0.318565 Eh
Thermal correction to Energy 0.344475 Eh
Thermal correction to Enthalpy 0.345419 Eh
Thermal correction to Gibbs Free Energy 0.260733 Eh
Sum of electronic and zero-point Energies -1777.471806 Eh
Sum of electronic and thermal Energies -1777.445896 Eh
Sum of electronic and thermal Enthalpies -1777.444952 Eh
Sum of electronic and thermal Free Energies -1777.529638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3685 5.7081 0.1923 5.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2445 -155.3468 -171.3510 8.1740 -10.0313 8.2816

JOB |

Energies

Energy Value Units
SCF Done: -1777.79037147 Eh

Energy Value Units
HF -1777.7903715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3685 5.7081 0.1923 5.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2445 -155.3468 -171.3510 8.1740 -10.0313 8.2816

JOB |

Energies

Energy Value Units
SCF Done: -1777.79037147 Eh

Energy Value Units
HF -1777.7903715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3685 5.7081 0.1923 5.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2445 -155.3468 -171.3510 8.1740 -10.0313 8.2816

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.88551499 Eh

Energy Value Units
HF -1777.885515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3368 5.5364 0.2689 5.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8392 -155.0338 -170.2523 8.1327 -10.3077 8.1615

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