GENERAL INFO

Title: triflusulfuron-methyl_CONF126_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430775
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: -2137.44834071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8591 3.3064 6.4011 8.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5576 -186.4877 -189.9297 7.3877 -35.2683 -6.1687

JOB |

Energies

Energy Value Units
SCF Done: -2137.44834071 Eh
Zero-point correction 0.378967 Eh
Thermal correction to Energy 0.411228 Eh
Thermal correction to Enthalpy 0.412172 Eh
Thermal correction to Gibbs Free Energy 0.311732 Eh
Sum of electronic and zero-point Energies -2137.069373 Eh
Sum of electronic and thermal Energies -2137.037113 Eh
Sum of electronic and thermal Enthalpies -2137.036169 Eh
Sum of electronic and thermal Free Energies -2137.136609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8591 3.3064 6.4011 8.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5576 -186.4877 -189.9297 7.3877 -35.2683 -6.1687

JOB |

Energies

Energy Value Units
SCF Done: -2137.44834071 Eh

Energy Value Units
HF -2137.4483407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8591 3.3064 6.4011 8.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5576 -186.4877 -189.9297 7.3877 -35.2683 -6.1687

JOB |

Energies

Energy Value Units
SCF Done: -2137.44834071 Eh

Energy Value Units
HF -2137.4483407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8591 3.3064 6.4011 8.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5576 -186.4877 -189.9297 7.3877 -35.2683 -6.1687

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2137.61878485 Eh

Energy Value Units
HF -2137.6187849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9661 3.5230 6.3503 8.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2088 -185.4270 -189.0906 6.5472 -34.7679 -6.1591

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