GENERAL INFO

Title: tritosulfuron_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430771
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: -2073.23584610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8659 -0.7610 2.7036 4.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6750 -172.7360 -171.0890 -6.7290 24.2823 -6.7378

JOB |

Energies

Energy Value Units
SCF Done: -2073.23584610 Eh
Zero-point correction 0.241333 Eh
Thermal correction to Energy 0.266929 Eh
Thermal correction to Enthalpy 0.267873 Eh
Thermal correction to Gibbs Free Energy 0.181287 Eh
Sum of electronic and zero-point Energies -2072.994513 Eh
Sum of electronic and thermal Energies -2072.968917 Eh
Sum of electronic and thermal Enthalpies -2072.967973 Eh
Sum of electronic and thermal Free Energies -2073.054559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8659 -0.7610 2.7036 4.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6750 -172.7360 -171.0890 -6.7290 24.2823 -6.7378

JOB |

Energies

Energy Value Units
SCF Done: -2073.23584610 Eh

Energy Value Units
HF -2073.2358461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8659 -0.7610 2.7036 4.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6750 -172.7360 -171.0890 -6.7290 24.2823 -6.7378

JOB |

Energies

Energy Value Units
SCF Done: -2073.23584610 Eh

Energy Value Units
HF -2073.2358461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8659 -0.7610 2.7036 4.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.6750 -172.7360 -171.0890 -6.7290 24.2823 -6.7378

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2073.40559421 Eh

Energy Value Units
HF -2073.4055942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5409 -0.5846 2.5635 4.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9474 -171.0664 -169.7682 -6.5406 23.3263 -6.5415

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