GENERAL INFO

Title: pyrithiobac-Na_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430938
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H11ClN2O4S
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1771.15630065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0380 4.3210 1.2687 4.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4794 -136.5128 -124.0067 23.4331 9.0091 6.6482

JOB |

Energies

Energy Value Units
SCF Done: -1771.15630065 Eh
Zero-point correction 0.226551 Eh
Thermal correction to Energy 0.246674 Eh
Thermal correction to Enthalpy 0.247618 Eh
Thermal correction to Gibbs Free Energy 0.175258 Eh
Sum of electronic and zero-point Energies -1770.929750 Eh
Sum of electronic and thermal Energies -1770.909627 Eh
Sum of electronic and thermal Enthalpies -1770.908683 Eh
Sum of electronic and thermal Free Energies -1770.981042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0380 4.3210 1.2687 4.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4794 -136.5128 -124.0067 23.4331 9.0091 6.6482

JOB |

Energies

Energy Value Units
SCF Done: -1771.15630065 Eh

Energy Value Units
HF -1771.1563006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0380 4.3210 1.2687 4.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4794 -136.5128 -124.0067 23.4331 9.0091 6.6482

JOB |

Energies

Energy Value Units
SCF Done: -1771.15630065 Eh

Energy Value Units
HF -1771.1563006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0380 4.3210 1.2687 4.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4794 -136.5128 -124.0067 23.4331 9.0091 6.6482

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1771.23330806 Eh

Energy Value Units
HF -1771.2333081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1286 4.4178 1.1910 4.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4808 -135.9526 -123.6306 22.6268 9.4165 6.1816

Report data Creative Commons License
This HTML file Creative Commons License