GENERAL INFO

Title: flazasulfuron_CONF128_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431410
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H12F3N5O5S
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1850.68126097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8441 -5.2787 7.4039 9.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0153 -154.1659 -176.6574 10.7210 -30.5164 -1.5744

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Energies

Energy Value Units
SCF Done: -1850.68126097 Eh
Zero-point correction 0.267126 Eh
Thermal correction to Energy 0.291825 Eh
Thermal correction to Enthalpy 0.292770 Eh
Thermal correction to Gibbs Free Energy 0.211274 Eh
Sum of electronic and zero-point Energies -1850.414135 Eh
Sum of electronic and thermal Energies -1850.389436 Eh
Sum of electronic and thermal Enthalpies -1850.388491 Eh
Sum of electronic and thermal Free Energies -1850.469987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8441 -5.2787 7.4039 9.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0153 -154.1659 -176.6574 10.7210 -30.5164 -1.5744

JOB |

Energies

Energy Value Units
SCF Done: -1850.68126097 Eh

Energy Value Units
HF -1850.681261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8441 -5.2787 7.4039 9.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0153 -154.1659 -176.6574 10.7210 -30.5164 -1.5744

JOB |

Energies

Energy Value Units
SCF Done: -1850.68126097 Eh

Energy Value Units
HF -1850.681261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8441 -5.2787 7.4039 9.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0153 -154.1659 -176.6574 10.7210 -30.5164 -1.5744

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1850.83302455 Eh

Energy Value Units
HF -1850.8330245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1837 -4.9600 7.3397 9.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3824 -153.0240 -175.0474 10.5955 -29.5773 -1.4256

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