GENERAL INFO

Title: triflusulfuron-methyl_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430780
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19F3N6O6S
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: -2137.45337264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6765 -4.2915 7.3339 8.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3576 -193.6984 -197.1716 24.9930 18.3364 -1.7747

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Energies

Energy Value Units
SCF Done: -2137.45337264 Eh
Zero-point correction 0.379300 Eh
Thermal correction to Energy 0.410771 Eh
Thermal correction to Enthalpy 0.411715 Eh
Thermal correction to Gibbs Free Energy 0.315004 Eh
Sum of electronic and zero-point Energies -2137.074072 Eh
Sum of electronic and thermal Energies -2137.042602 Eh
Sum of electronic and thermal Enthalpies -2137.041658 Eh
Sum of electronic and thermal Free Energies -2137.138368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6765 -4.2915 7.3339 8.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3576 -193.6984 -197.1716 24.9930 18.3364 -1.7747

JOB |

Energies

Energy Value Units
SCF Done: -2137.45337264 Eh

Energy Value Units
HF -2137.4533726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6765 -4.2915 7.3339 8.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3576 -193.6984 -197.1716 24.9930 18.3364 -1.7747

JOB |

Energies

Energy Value Units
SCF Done: -2137.45337264 Eh

Energy Value Units
HF -2137.4533726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6765 -4.2915 7.3339 8.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3576 -193.6984 -197.1716 24.9930 18.3364 -1.7747

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2137.62492412 Eh

Energy Value Units
HF -2137.6249241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7451 -4.0350 7.1134 8.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7856 -192.3297 -195.9612 24.8903 17.8680 -1.7594

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