GENERAL INFO

Title: pyroxsulam_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430930
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: -1944.09901670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6921 2.7613 10.2982 13.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9517 -149.7812 -173.8569 13.3834 -15.5242 -0.4238

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Energies

Energy Value Units
SCF Done: -1944.09901670 Eh
Zero-point correction 0.290655 Eh
Thermal correction to Energy 0.316895 Eh
Thermal correction to Enthalpy 0.317839 Eh
Thermal correction to Gibbs Free Energy 0.232652 Eh
Sum of electronic and zero-point Energies -1943.808362 Eh
Sum of electronic and thermal Energies -1943.782122 Eh
Sum of electronic and thermal Enthalpies -1943.781178 Eh
Sum of electronic and thermal Free Energies -1943.866365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6921 2.7613 10.2982 13.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9517 -149.7812 -173.8569 13.3834 -15.5242 -0.4238

JOB |

Energies

Energy Value Units
SCF Done: -1944.09901670 Eh

Energy Value Units
HF -1944.0990167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6921 2.7613 10.2982 13.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9517 -149.7812 -173.8569 13.3834 -15.5242 -0.4238

JOB |

Energies

Energy Value Units
SCF Done: -1944.09901670 Eh

Energy Value Units
HF -1944.0990167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6921 2.7613 10.2982 13.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9517 -149.7812 -173.8569 13.3834 -15.5242 -0.4238

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1944.26184054 Eh

Energy Value Units
HF -1944.2618405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4709 2.7548 9.8688 13.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6991 -148.8148 -172.8425 13.6640 -14.6112 -0.3349

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