GENERAL INFO

Title: thiazopyr_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378759
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: -1777.77277210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0486 4.0188 0.2956 4.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5534 -158.0421 -168.1287 5.8022 -6.1147 6.5560

JOB |

Energies

Energy Value Units
SCF Done: -1777.77277210 Eh
Zero-point correction 0.318841 Eh
Thermal correction to Energy 0.344865 Eh
Thermal correction to Enthalpy 0.345809 Eh
Thermal correction to Gibbs Free Energy 0.260267 Eh
Sum of electronic and zero-point Energies -1777.453931 Eh
Sum of electronic and thermal Energies -1777.427907 Eh
Sum of electronic and thermal Enthalpies -1777.426963 Eh
Sum of electronic and thermal Free Energies -1777.512505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0486 4.0188 0.2956 4.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5534 -158.0421 -168.1287 5.8022 -6.1147 6.5560

JOB |

Energies

Energy Value Units
SCF Done: -1777.77277210 Eh

Energy Value Units
HF -1777.7727721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0486 4.0188 0.2956 4.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5534 -158.0421 -168.1287 5.8022 -6.1147 6.5560

JOB |

Energies

Energy Value Units
SCF Done: -1777.77277210 Eh

Energy Value Units
HF -1777.7727721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0486 4.0188 0.2956 4.1638

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5534 -158.0421 -168.1287 5.8022 -6.1147 6.5560

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.87003744 Eh

Energy Value Units
HF -1777.8700374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0154 3.8449 0.3364 3.9910

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4142 -157.6334 -166.9504 5.7199 -6.2712 6.3816

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