GENERAL INFO

Title: triflusulfuron-methyl_CONF124_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430777
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: -2137.44834077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8628 3.3071 6.4015 8.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5605 -186.4808 -189.9341 7.3816 -35.2709 -6.1715

JOB |

Energies

Energy Value Units
SCF Done: -2137.44834077 Eh
Zero-point correction 0.378967 Eh
Thermal correction to Energy 0.411229 Eh
Thermal correction to Enthalpy 0.412173 Eh
Thermal correction to Gibbs Free Energy 0.311719 Eh
Sum of electronic and zero-point Energies -2137.069374 Eh
Sum of electronic and thermal Energies -2137.037112 Eh
Sum of electronic and thermal Enthalpies -2137.036168 Eh
Sum of electronic and thermal Free Energies -2137.136621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8628 3.3071 6.4015 8.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5605 -186.4808 -189.9341 7.3816 -35.2709 -6.1715

JOB |

Energies

Energy Value Units
SCF Done: -2137.44834077 Eh

Energy Value Units
HF -2137.4483408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8628 3.3071 6.4015 8.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5605 -186.4808 -189.9341 7.3816 -35.2709 -6.1715

JOB |

Energies

Energy Value Units
SCF Done: -2137.44834077 Eh

Energy Value Units
HF -2137.4483408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8628 3.3071 6.4015 8.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5605 -186.4808 -189.9341 7.3816 -35.2709 -6.1715

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2137.61878467 Eh

Energy Value Units
HF -2137.6187847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9697 3.5237 6.3506 8.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2124 -185.4203 -189.0947 6.5412 -34.7702 -6.1616

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