GENERAL INFO

Title: tritosulfuron_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430769
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9F6N5O4S
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: -2073.23594518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7493 -0.5781 2.6711 4.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0523 -172.6097 -171.3968 -8.4676 24.1096 -6.7893

JOB |

Energies

Energy Value Units
SCF Done: -2073.23594518 Eh
Zero-point correction 0.241348 Eh
Thermal correction to Energy 0.266932 Eh
Thermal correction to Enthalpy 0.267876 Eh
Thermal correction to Gibbs Free Energy 0.181915 Eh
Sum of electronic and zero-point Energies -2072.994597 Eh
Sum of electronic and thermal Energies -2072.969013 Eh
Sum of electronic and thermal Enthalpies -2072.968069 Eh
Sum of electronic and thermal Free Energies -2073.054031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7493 -0.5781 2.6711 4.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0523 -172.6097 -171.3968 -8.4676 24.1096 -6.7893

JOB |

Energies

Energy Value Units
SCF Done: -2073.23594518 Eh

Energy Value Units
HF -2073.2359452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7493 -0.5781 2.6711 4.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0523 -172.6097 -171.3968 -8.4676 24.1096 -6.7893

JOB |

Energies

Energy Value Units
SCF Done: -2073.23594518 Eh

Energy Value Units
HF -2073.2359452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7493 -0.5781 2.6711 4.6397

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0523 -172.6097 -171.3968 -8.4676 24.1096 -6.7893

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2073.40571003 Eh

Energy Value Units
HF -2073.40571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4341 -0.4299 2.5378 4.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4319 -170.8865 -170.0640 -8.0594 23.1527 -6.6206

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