GENERAL INFO

Title: thiazopyr_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378760
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: -1777.77225355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0093 4.0944 0.3067 4.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5045 -157.7451 -168.4007 6.4088 -5.2638 4.4899

JOB |

Energies

Energy Value Units
SCF Done: -1777.77225355 Eh
Zero-point correction 0.318858 Eh
Thermal correction to Energy 0.344855 Eh
Thermal correction to Enthalpy 0.345799 Eh
Thermal correction to Gibbs Free Energy 0.260311 Eh
Sum of electronic and zero-point Energies -1777.453396 Eh
Sum of electronic and thermal Energies -1777.427399 Eh
Sum of electronic and thermal Enthalpies -1777.426455 Eh
Sum of electronic and thermal Free Energies -1777.511942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0093 4.0944 0.3067 4.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5045 -157.7451 -168.4007 6.4088 -5.2638 4.4899

JOB |

Energies

Energy Value Units
SCF Done: -1777.77225355 Eh

Energy Value Units
HF -1777.7722536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0093 4.0944 0.3067 4.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5045 -157.7451 -168.4007 6.4088 -5.2638 4.4899

JOB |

Energies

Energy Value Units
SCF Done: -1777.77225355 Eh

Energy Value Units
HF -1777.7722536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0093 4.0944 0.3067 4.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5045 -157.7451 -168.4007 6.4088 -5.2638 4.4899

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.86942785 Eh

Energy Value Units
HF -1777.8694278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9746 3.8950 0.3482 4.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3437 -157.3396 -167.2359 6.2620 -5.4352 4.4252

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