GENERAL INFO

Title: thiazopyr_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378750
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: -1777.79047412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6051 5.8425 1.3842 6.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1474 -154.9631 -171.4805 8.5088 -9.7194 6.5628

JOB |

Energies

Energy Value Units
SCF Done: -1777.79047412 Eh
Zero-point correction 0.318847 Eh
Thermal correction to Energy 0.344715 Eh
Thermal correction to Enthalpy 0.345660 Eh
Thermal correction to Gibbs Free Energy 0.261021 Eh
Sum of electronic and zero-point Energies -1777.471627 Eh
Sum of electronic and thermal Energies -1777.445759 Eh
Sum of electronic and thermal Enthalpies -1777.444815 Eh
Sum of electronic and thermal Free Energies -1777.529453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6051 5.8425 1.3842 6.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1474 -154.9631 -171.4805 8.5088 -9.7194 6.5628

JOB |

Energies

Energy Value Units
SCF Done: -1777.79047412 Eh

Energy Value Units
HF -1777.7904741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6051 5.8425 1.3842 6.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1474 -154.9631 -171.4805 8.5088 -9.7194 6.5628

JOB |

Energies

Energy Value Units
SCF Done: -1777.79047412 Eh

Energy Value Units
HF -1777.7904741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6051 5.8425 1.3842 6.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1474 -154.9631 -171.4805 8.5088 -9.7194 6.5628

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.88556956 Eh

Energy Value Units
HF -1777.8855696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5623 5.6602 1.5074 6.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8382 -154.6627 -170.3906 8.4251 -9.8010 6.5471

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