GENERAL INFO

Title: triflusulfuron-methyl_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430783
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

JOB |

Energies

Energy Value Units
SCF Done: -2137.41793341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8454 -3.1620 -5.2101 6.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9275 -195.5803 -198.0435 -18.4239 12.4995 0.2286

JOB |

Energies

Energy Value Units
SCF Done: -2137.41793341 Eh
Zero-point correction 0.380538 Eh
Thermal correction to Energy 0.412921 Eh
Thermal correction to Enthalpy 0.413865 Eh
Thermal correction to Gibbs Free Energy 0.313296 Eh
Sum of electronic and zero-point Energies -2137.037395 Eh
Sum of electronic and thermal Energies -2137.005013 Eh
Sum of electronic and thermal Enthalpies -2137.004068 Eh
Sum of electronic and thermal Free Energies -2137.104637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8454 -3.1620 -5.2101 6.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9275 -195.5803 -198.0435 -18.4239 12.4995 0.2285

JOB |

Energies

Energy Value Units
SCF Done: -2137.41793341 Eh

Energy Value Units
HF -2137.4179334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8454 -3.1620 -5.2101 6.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9275 -195.5803 -198.0435 -18.4239 12.4995 0.2285

JOB |

Energies

Energy Value Units
SCF Done: -2137.41793341 Eh

Energy Value Units
HF -2137.4179334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8454 -3.1620 -5.2101 6.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9275 -195.5803 -198.0435 -18.4239 12.4995 0.2285

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2137.59249201 Eh

Energy Value Units
HF -2137.592492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9206 -2.9420 -5.0096 6.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2775 -194.2717 -196.8262 -18.1572 12.0479 0.2758

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