GENERAL INFO

Title: triflusulfuron-methyl_CONF129_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430774
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: -2137.45003302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7360 -0.2176 9.2499 9.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3947 -189.4227 -194.3726 16.8830 -8.8339 -13.3884

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Energies

Energy Value Units
SCF Done: -2137.45003302 Eh
Zero-point correction 0.378754 Eh
Thermal correction to Energy 0.411070 Eh
Thermal correction to Enthalpy 0.412014 Eh
Thermal correction to Gibbs Free Energy 0.311575 Eh
Sum of electronic and zero-point Energies -2137.071279 Eh
Sum of electronic and thermal Energies -2137.038963 Eh
Sum of electronic and thermal Enthalpies -2137.038019 Eh
Sum of electronic and thermal Free Energies -2137.138458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7360 -0.2176 9.2499 9.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3947 -189.4227 -194.3726 16.8830 -8.8339 -13.3884

JOB |

Energies

Energy Value Units
SCF Done: -2137.45003302 Eh

Energy Value Units
HF -2137.450033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7360 -0.2176 9.2499 9.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3947 -189.4227 -194.3726 16.8830 -8.8339 -13.3884

JOB |

Energies

Energy Value Units
SCF Done: -2137.45003302 Eh

Energy Value Units
HF -2137.450033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7360 -0.2176 9.2499 9.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3947 -189.4227 -194.3726 16.8830 -8.8339 -13.3884

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2137.62026386 Eh

Energy Value Units
HF -2137.6202639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9281 -0.1551 8.9597 9.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2122 -188.3512 -193.2214 16.5998 -8.6260 -13.2509

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