GENERAL INFO

Title: trifloxysulfuron-Na_CONF103_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430801
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14F3N5O6S
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: -1965.22291433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8453 1.8128 4.2872 6.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6289 -173.2655 -163.7371 11.3269 -9.5614 -2.8301

JOB |

Energies

Energy Value Units
SCF Done: -1965.22291433 Eh
Zero-point correction 0.301988 Eh
Thermal correction to Energy 0.328932 Eh
Thermal correction to Enthalpy 0.329876 Eh
Thermal correction to Gibbs Free Energy 0.241110 Eh
Sum of electronic and zero-point Energies -1964.920926 Eh
Sum of electronic and thermal Energies -1964.893982 Eh
Sum of electronic and thermal Enthalpies -1964.893038 Eh
Sum of electronic and thermal Free Energies -1964.981804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8453 1.8128 4.2872 6.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6289 -173.2655 -163.7371 11.3269 -9.5614 -2.8301

JOB |

Energies

Energy Value Units
SCF Done: -1965.22291433 Eh

Energy Value Units
HF -1965.2229143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8453 1.8128 4.2872 6.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6289 -173.2655 -163.7371 11.3269 -9.5614 -2.8301

JOB |

Energies

Energy Value Units
SCF Done: -1965.22291433 Eh

Energy Value Units
HF -1965.2229143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8453 1.8128 4.2872 6.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6289 -173.2655 -163.7371 11.3269 -9.5614 -2.8301

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1965.38603031 Eh

Energy Value Units
HF -1965.3860303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8907 1.6752 4.1026 6.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8491 -171.9809 -163.0624 10.7683 -9.0630 -2.6763

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