GENERAL INFO

Title: thiazopyr_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/378757
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: -1777.77209832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5635 4.0667 1.0563 4.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5634 -158.0956 -168.2925 6.3394 -5.9004 5.5560

JOB |

Energies

Energy Value Units
SCF Done: -1777.77209832 Eh
Zero-point correction 0.319099 Eh
Thermal correction to Energy 0.344980 Eh
Thermal correction to Enthalpy 0.345924 Eh
Thermal correction to Gibbs Free Energy 0.261167 Eh
Sum of electronic and zero-point Energies -1777.453000 Eh
Sum of electronic and thermal Energies -1777.427118 Eh
Sum of electronic and thermal Enthalpies -1777.426174 Eh
Sum of electronic and thermal Free Energies -1777.510932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5635 4.0667 1.0563 4.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5634 -158.0956 -168.2925 6.3394 -5.9004 5.5560

JOB |

Energies

Energy Value Units
SCF Done: -1777.77209832 Eh

Energy Value Units
HF -1777.7720983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5635 4.0667 1.0563 4.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5634 -158.0956 -168.2925 6.3394 -5.9004 5.5560

JOB |

Energies

Energy Value Units
SCF Done: -1777.77209832 Eh

Energy Value Units
HF -1777.7720983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5635 4.0667 1.0563 4.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5634 -158.0956 -168.2925 6.3394 -5.9004 5.5560

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1777.86939999 Eh

Energy Value Units
HF -1777.8694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5156 3.8789 1.1242 4.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4655 -157.6462 -167.1048 6.1810 -5.8927 5.4434

Report data Creative Commons License
This HTML file Creative Commons License