GENERAL INFO

Title: trifloxysulfuron-Na_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430796
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14F3N5O6S
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: -1965.25485362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8815 6.3304 -9.7395 11.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5675 -186.4600 -162.3568 -34.8018 23.6649 1.6275

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Energies

Energy Value Units
SCF Done: -1965.25485362 Eh
Zero-point correction 0.301041 Eh
Thermal correction to Energy 0.327989 Eh
Thermal correction to Enthalpy 0.328933 Eh
Thermal correction to Gibbs Free Energy 0.241788 Eh
Sum of electronic and zero-point Energies -1964.953813 Eh
Sum of electronic and thermal Energies -1964.926864 Eh
Sum of electronic and thermal Enthalpies -1964.925920 Eh
Sum of electronic and thermal Free Energies -1965.013065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8815 6.3304 -9.7395 11.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5675 -186.4600 -162.3568 -34.8018 23.6649 1.6275

JOB |

Energies

Energy Value Units
SCF Done: -1965.25485362 Eh

Energy Value Units
HF -1965.2548536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8815 6.3304 -9.7395 11.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5675 -186.4600 -162.3568 -34.8018 23.6649 1.6275

JOB |

Energies

Energy Value Units
SCF Done: -1965.25485362 Eh

Energy Value Units
HF -1965.2548536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8815 6.3304 -9.7395 11.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5675 -186.4600 -162.3568 -34.8018 23.6649 1.6275

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1965.41541311 Eh

Energy Value Units
HF -1965.4154131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2055 6.3177 -9.3138 11.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6079 -184.9793 -161.5065 -33.8284 22.9855 1.7095

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