GENERAL INFO

Title: pyroxsulam_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430927
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: -1944.09901700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6921 2.7645 10.2973 13.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9630 -149.7804 -173.8558 -13.3811 15.5261 -0.4293

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Energies

Energy Value Units
SCF Done: -1944.09901700 Eh
Zero-point correction 0.290657 Eh
Thermal correction to Energy 0.316895 Eh
Thermal correction to Enthalpy 0.317839 Eh
Thermal correction to Gibbs Free Energy 0.232664 Eh
Sum of electronic and zero-point Energies -1943.808360 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 -1943.866353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6921 2.7645 10.2973 13.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9630 -149.7804 -173.8558 -13.3811 15.5261 -0.4293

JOB |

Energies

Energy Value Units
SCF Done: -1944.09901700 Eh

Energy Value Units
HF -1944.099017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6921 2.7645 10.2973 13.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9630 -149.7804 -173.8558 -13.3811 15.5261 -0.4293

JOB |

Energies

Energy Value Units
SCF Done: -1944.09901700 Eh

Energy Value Units
HF -1944.099017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6921 2.7645 10.2973 13.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9630 -149.7804 -173.8558 -13.3811 15.5261 -0.4293

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1944.26183816 Eh

Energy Value Units
HF -1944.2618382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4708 2.7579 9.8679 13.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7103 -148.8142 -172.8415 -13.6617 14.6131 -0.3403

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