GENERAL INFO

Title: pyroxsulam_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430926
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
8.6954 2.7643 10.2972 13.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9742 -149.7811 -173.8535 13.3736 -15.5189 -0.4262

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Energies

Energy Value Units
SCF Done: -1944.09901700 Eh
Zero-point correction 0.290657 Eh
Thermal correction to Energy 0.316896 Eh
Thermal correction to Enthalpy 0.317840 Eh
Thermal correction to Gibbs Free Energy 0.232666 Eh
Sum of electronic and zero-point Energies -1943.808360 Eh
Sum of electronic and thermal Energies -1943.782121 Eh
Sum of electronic and thermal Enthalpies -1943.781177 Eh
Sum of electronic and thermal Free Energies -1943.866351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6954 2.7643 10.2972 13.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9742 -149.7811 -173.8535 13.3736 -15.5189 -0.4262

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
8.6954 2.7643 10.2972 13.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9742 -149.7811 -173.8535 13.3736 -15.5189 -0.4262

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
8.6954 2.7643 10.2972 13.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9742 -149.7811 -173.8535 13.3736 -15.5189 -0.4262

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1944.26183902 Eh

Energy Value Units
HF -1944.261839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4741 2.7577 9.8678 13.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7209 -148.8146 -172.8392 13.6545 -14.6063 -0.3374

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