GENERAL INFO

Title: pyroxsulam_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430929
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13F3N6O5S
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

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Energies

Energy Value Units
SCF Done: -1944.09901643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6883 2.7591 10.3000 13.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9353 -149.7828 -173.8582 13.3884 -15.5277 -0.4240

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Energies

Energy Value Units
SCF Done: -1944.09901643 Eh
Zero-point correction 0.290652 Eh
Thermal correction to Energy 0.316894 Eh
Thermal correction to Enthalpy 0.317838 Eh
Thermal correction to Gibbs Free Energy 0.232627 Eh
Sum of electronic and zero-point Energies -1943.808365 Eh
Sum of electronic and thermal Energies -1943.782123 Eh
Sum of electronic and thermal Enthalpies -1943.781179 Eh
Sum of electronic and thermal Free Energies -1943.866389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6883 2.7591 10.3000 13.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9353 -149.7828 -173.8582 13.3884 -15.5277 -0.4240

JOB |

Energies

Energy Value Units
SCF Done: -1944.09901643 Eh

Energy Value Units
HF -1944.0990164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6883 2.7591 10.3000 13.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9353 -149.7828 -173.8582 13.3884 -15.5277 -0.4240

JOB |

Energies

Energy Value Units
SCF Done: -1944.09901643 Eh

Energy Value Units
HF -1944.0990164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6883 2.7591 10.3000 13.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9353 -149.7828 -173.8582 13.3884 -15.5277 -0.4240

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1944.26184012 Eh

Energy Value Units
HF -1944.2618401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4673 2.7526 9.8705 13.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6833 -148.8165 -172.8438 13.6688 -14.6143 -0.3350

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