GENERAL INFO

Title: pyrithiobac-Na_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430941
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: -1771.16000970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8681 3.9389 1.4841 4.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3917 -139.2784 -122.3463 20.5030 9.4734 4.6943

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Energies

Energy Value Units
SCF Done: -1771.16000970 Eh
Zero-point correction 0.227149 Eh
Thermal correction to Energy 0.247170 Eh
Thermal correction to Enthalpy 0.248114 Eh
Thermal correction to Gibbs Free Energy 0.176153 Eh
Sum of electronic and zero-point Energies -1770.932861 Eh
Sum of electronic and thermal Energies -1770.912839 Eh
Sum of electronic and thermal Enthalpies -1770.911895 Eh
Sum of electronic and thermal Free Energies -1770.983856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8681 3.9389 1.4841 4.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3917 -139.2784 -122.3463 20.5030 9.4734 4.6943

JOB |

Energies

Energy Value Units
SCF Done: -1771.16000970 Eh

Energy Value Units
HF -1771.1600097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8681 3.9389 1.4841 4.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3917 -139.2784 -122.3463 20.5030 9.4734 4.6943

JOB |

Energies

Energy Value Units
SCF Done: -1771.16000970 Eh

Energy Value Units
HF -1771.1600097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8681 3.9389 1.4841 4.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3917 -139.2784 -122.3463 20.5030 9.4734 4.6943

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1771.23750977 Eh

Energy Value Units
HF -1771.2375098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9476 4.0292 1.4194 4.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4823 -138.5761 -122.0900 19.6505 9.7827 4.2423

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