GENERAL INFO

Title: triflusulfuron-methyl_CONF640_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227063
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: -2137.41793345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8460 -3.1610 -5.2104 6.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9165 -195.5851 -198.0451 -18.4264 12.5003 0.2310

JOB |

Energies

Energy Value Units
SCF Done: -2137.41793345 Eh
Zero-point correction 0.380538 Eh
Thermal correction to Energy 0.412920 Eh
Thermal correction to Enthalpy 0.413865 Eh
Thermal correction to Gibbs Free Energy 0.313298 Eh
Sum of electronic and zero-point Energies -2137.037396 Eh
Sum of electronic and thermal Energies -2137.005013 Eh
Sum of electronic and thermal Enthalpies -2137.004069 Eh
Sum of electronic and thermal Free Energies -2137.104636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8460 -3.1610 -5.2104 6.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9165 -195.5851 -198.0451 -18.4264 12.5003 0.2310

JOB |

Energies

Energy Value Units
SCF Done: -2137.41793345 Eh

Energy Value Units
HF -2137.4179335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8460 -3.1610 -5.2104 6.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9165 -195.5851 -198.0451 -18.4264 12.5003 0.2310

JOB |

Energies

Energy Value Units
SCF Done: -2137.41793345 Eh

Energy Value Units
HF -2137.4179335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8460 -3.1610 -5.2104 6.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9165 -195.5851 -198.0451 -18.4264 12.5003 0.2310

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2137.59249070 Eh

Energy Value Units
HF -2137.5924907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9212 -2.9410 -5.0099 6.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2668 -194.2766 -196.8277 -18.1596 12.0487 0.2781

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