GENERAL INFO

Title: thiazopyr_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378761
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: -1777.77293533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4949 3.8874 0.3430 4.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2968 -158.6526 -168.1883 5.6278 -5.5771 6.9857

JOB |

Energies

Energy Value Units
SCF Done: -1777.77293533 Eh
Zero-point correction 0.319060 Eh
Thermal correction to Energy 0.344997 Eh
Thermal correction to Enthalpy 0.345942 Eh
Thermal correction to Gibbs Free Energy 0.260792 Eh
Sum of electronic and zero-point Energies -1777.453875 Eh
Sum of electronic and thermal Energies -1777.427938 Eh
Sum of electronic and thermal Enthalpies -1777.426994 Eh
Sum of electronic and thermal Free Energies -1777.512143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4949 3.8874 0.3430 4.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2968 -158.6526 -168.1883 5.6278 -5.5771 6.9857

JOB |

Energies

Energy Value Units
SCF Done: -1777.77293533 Eh

Energy Value Units
HF -1777.7729353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4949 3.8874 0.3430 4.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2968 -158.6526 -168.1883 5.6278 -5.5771 6.9857

JOB |

Energies

Energy Value Units
SCF Done: -1777.77293533 Eh

Energy Value Units
HF -1777.7729353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4949 3.8874 0.3430 4.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2968 -158.6526 -168.1883 5.6278 -5.5771 6.9857

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.87019022 Eh

Energy Value Units
HF -1777.8701902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4458 3.7171 0.3831 4.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1708 -158.2087 -167.0201 5.5210 -5.7357 6.8180

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