GENERAL INFO

Title: triflusulfuron-methyl_CONF125_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430776
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2137.45045983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3657 2.5915 3.8486 6.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6745 -190.4712 -205.7072 57.4946 -8.1849 -10.1277

JOB |

Energies

Energy Value Units
SCF Done: -2137.45045983 Eh
Zero-point correction 0.379235 Eh
Thermal correction to Energy 0.411397 Eh
Thermal correction to Enthalpy 0.412342 Eh
Thermal correction to Gibbs Free Energy 0.312480 Eh
Sum of electronic and zero-point Energies -2137.071224 Eh
Sum of electronic and thermal Energies -2137.039062 Eh
Sum of electronic and thermal Enthalpies -2137.038118 Eh
Sum of electronic and thermal Free Energies -2137.137980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3657 2.5915 3.8486 6.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6745 -190.4712 -205.7072 57.4946 -8.1849 -10.1277

JOB |

Energies

Energy Value Units
SCF Done: -2137.45045983 Eh

Energy Value Units
HF -2137.4504598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3657 2.5915 3.8486 6.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6745 -190.4712 -205.7072 57.4946 -8.1849 -10.1277

JOB |

Energies

Energy Value Units
SCF Done: -2137.45045983 Eh

Energy Value Units
HF -2137.4504598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3657 2.5915 3.8486 6.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6745 -190.4712 -205.7072 57.4946 -8.1849 -10.1277

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2137.62061956 Eh

Energy Value Units
HF -2137.6206196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4630 2.5573 3.6138 6.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.3206 -189.2215 -204.7015 55.4633 -7.8292 -10.1856

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