GENERAL INFO

Title: triflusulfuron-methyl_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430784
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: -2137.41793296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8496 -3.1634 -5.2006 6.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8885 -195.5786 -198.0604 -18.4368 12.5400 0.2219

JOB |

Energies

Energy Value Units
SCF Done: -2137.41793296 Eh
Zero-point correction 0.380528 Eh
Thermal correction to Energy 0.412918 Eh
Thermal correction to Enthalpy 0.413862 Eh
Thermal correction to Gibbs Free Energy 0.313218 Eh
Sum of electronic and zero-point Energies -2137.037405 Eh
Sum of electronic and thermal Energies -2137.005015 Eh
Sum of electronic and thermal Enthalpies -2137.004070 Eh
Sum of electronic and thermal Free Energies -2137.104715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8496 -3.1634 -5.2006 6.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8885 -195.5787 -198.0604 -18.4368 12.5400 0.2219

JOB |

Energies

Energy Value Units
SCF Done: -2137.41793296 Eh

Energy Value Units
HF -2137.417933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8496 -3.1634 -5.2006 6.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8885 -195.5787 -198.0604 -18.4368 12.5400 0.2219

JOB |

Energies

Energy Value Units
SCF Done: -2137.41793296 Eh

Energy Value Units
HF -2137.417933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8496 -3.1634 -5.2006 6.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8885 -195.5787 -198.0604 -18.4368 12.5400 0.2219

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2137.59249165 Eh

Energy Value Units
HF -2137.5924917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9246 -2.9435 -5.0006 6.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2401 -194.2698 -196.8417 -18.1700 12.0853 0.2705

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