GENERAL INFO

Title: thiazopyr_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378758
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

JOB |

Energies

Energy Value Units
SCF Done: -1777.77303439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4080 3.9656 -0.4385 4.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4431 -158.8294 -167.9583 -6.4365 -4.8938 -5.2397

JOB |

Energies

Energy Value Units
SCF Done: -1777.77303439 Eh
Zero-point correction 0.319172 Eh
Thermal correction to Energy 0.345016 Eh
Thermal correction to Enthalpy 0.345960 Eh
Thermal correction to Gibbs Free Energy 0.261302 Eh
Sum of electronic and zero-point Energies -1777.453863 Eh
Sum of electronic and thermal Energies -1777.428019 Eh
Sum of electronic and thermal Enthalpies -1777.427074 Eh
Sum of electronic and thermal Free Energies -1777.511733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4080 3.9656 -0.4385 4.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4431 -158.8294 -167.9583 -6.4365 -4.8938 -5.2397

JOB |

Energies

Energy Value Units
SCF Done: -1777.77303439 Eh

Energy Value Units
HF -1777.7730344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4080 3.9656 -0.4385 4.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4431 -158.8294 -167.9583 -6.4365 -4.8938 -5.2397

JOB |

Energies

Energy Value Units
SCF Done: -1777.77303439 Eh

Energy Value Units
HF -1777.7730344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4080 3.9656 -0.4385 4.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4431 -158.8294 -167.9583 -6.4365 -4.8938 -5.2397

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.87024345 Eh

Energy Value Units
HF -1777.8702435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3598 3.7729 -0.4761 4.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2966 -158.3635 -166.8054 -6.2773 -5.0556 -5.1529

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