GENERAL INFO

Title: pyrithiobac-Na_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430942
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1771.16020331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1899 0.3537 2.7907 3.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8298 -125.1757 -128.6834 -11.9764 -6.6715 10.2538

JOB |

Energies

Energy Value Units
SCF Done: -1771.16020331 Eh
Zero-point correction 0.227279 Eh
Thermal correction to Energy 0.247252 Eh
Thermal correction to Enthalpy 0.248196 Eh
Thermal correction to Gibbs Free Energy 0.176475 Eh
Sum of electronic and zero-point Energies -1770.932925 Eh
Sum of electronic and thermal Energies -1770.912951 Eh
Sum of electronic and thermal Enthalpies -1770.912007 Eh
Sum of electronic and thermal Free Energies -1770.983728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1899 0.3537 2.7907 3.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8298 -125.1757 -128.6834 -11.9764 -6.6715 10.2538

JOB |

Energies

Energy Value Units
SCF Done: -1771.16020331 Eh

Energy Value Units
HF -1771.1602033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1899 0.3537 2.7907 3.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8298 -125.1757 -128.6834 -11.9764 -6.6715 10.2538

JOB |

Energies

Energy Value Units
SCF Done: -1771.16020331 Eh

Energy Value Units
HF -1771.1602033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1899 0.3537 2.7907 3.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8298 -125.1757 -128.6834 -11.9764 -6.6715 10.2538

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1771.23767448 Eh

Energy Value Units
HF -1771.2376745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1532 0.3907 2.7495 3.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8281 -124.3163 -128.5232 -10.9659 -6.9573 9.8301

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