GENERAL INFO

Title: triflusulfuron-methyl_CONF926_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227046
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: -2137.45149771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3656 -1.8847 4.6456 8.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7273 -183.1439 -211.5927 -46.3339 6.0044 -0.7472

JOB |

Energies

Energy Value Units
SCF Done: -2137.45149771 Eh
Zero-point correction 0.378879 Eh
Thermal correction to Energy 0.411114 Eh
Thermal correction to Enthalpy 0.412059 Eh
Thermal correction to Gibbs Free Energy 0.312429 Eh
Sum of electronic and zero-point Energies -2137.072618 Eh
Sum of electronic and thermal Energies -2137.040383 Eh
Sum of electronic and thermal Enthalpies -2137.039439 Eh
Sum of electronic and thermal Free Energies -2137.139069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3656 -1.8847 4.6456 8.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7273 -183.1439 -211.5927 -46.3339 6.0044 -0.7472

JOB |

Energies

Energy Value Units
SCF Done: -2137.45149771 Eh

Energy Value Units
HF -2137.4514977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3656 -1.8847 4.6456 8.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7273 -183.1439 -211.5927 -46.3339 6.0044 -0.7472

JOB |

Energies

Energy Value Units
SCF Done: -2137.45149771 Eh

Energy Value Units
HF -2137.4514977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3656 -1.8847 4.6456 8.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7273 -183.1439 -211.5927 -46.3339 6.0044 -0.7472

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2137.62160964 Eh

Energy Value Units
HF -2137.6216096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3458 -1.8072 4.4391 7.9524

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5422 -181.9477 -210.0339 -44.8953 6.0365 -0.6308

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