GENERAL INFO

Title: triflusulfuron-methyl_CONF790_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227054
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: -2137.45370872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4961 8.7739 3.9941 9.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1082 -178.9479 -195.8446 -25.2783 39.6685 -3.0968

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Energies

Energy Value Units
SCF Done: -2137.45370872 Eh
Zero-point correction 0.379364 Eh
Thermal correction to Energy 0.411635 Eh
Thermal correction to Enthalpy 0.412579 Eh
Thermal correction to Gibbs Free Energy 0.312710 Eh
Sum of electronic and zero-point Energies -2137.074345 Eh
Sum of electronic and thermal Energies -2137.042074 Eh
Sum of electronic and thermal Enthalpies -2137.041130 Eh
Sum of electronic and thermal Free Energies -2137.140998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4961 8.7739 3.9941 9.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1082 -178.9479 -195.8446 -25.2783 39.6685 -3.0968

JOB |

Energies

Energy Value Units
SCF Done: -2137.45370872 Eh

Energy Value Units
HF -2137.4537087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4961 8.7739 3.9941 9.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1082 -178.9479 -195.8446 -25.2783 39.6685 -3.0968

JOB |

Energies

Energy Value Units
SCF Done: -2137.45370872 Eh

Energy Value Units
HF -2137.4537087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4961 8.7739 3.9941 9.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1082 -178.9479 -195.8446 -25.2783 39.6685 -3.0968

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2137.62533449 Eh

Energy Value Units
HF -2137.6253345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4064 8.6169 3.8330 9.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1306 -178.0934 -194.6292 -23.5869 38.4868 -3.1132

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