GENERAL INFO

Title: flucetosulfuron_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431372
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H22FN5O8S
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: -2073.32100670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6883 5.4968 -1.0798 5.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2210 -214.8522 -201.7013 18.6746 -8.0128 -0.8048

JOB |

Energies

Energy Value Units
SCF Done: -2073.32100670 Eh
Zero-point correction 0.415931 Eh
Thermal correction to Energy 0.448598 Eh
Thermal correction to Enthalpy 0.449542 Eh
Thermal correction to Gibbs Free Energy 0.349930 Eh
Sum of electronic and zero-point Energies -2072.905076 Eh
Sum of electronic and thermal Energies -2072.872409 Eh
Sum of electronic and thermal Enthalpies -2072.871465 Eh
Sum of electronic and thermal Free Energies -2072.971076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6883 5.4968 -1.0798 5.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2210 -214.8522 -201.7013 18.6746 -8.0128 -0.8048

JOB |

Energies

Energy Value Units
SCF Done: -2073.32100670 Eh

Energy Value Units
HF -2073.3210067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6883 5.4968 -1.0798 5.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2210 -214.8522 -201.7013 18.6746 -8.0128 -0.8048

JOB |

Energies

Energy Value Units
SCF Done: -2073.32100670 Eh

Energy Value Units
HF -2073.3210067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6883 5.4968 -1.0798 5.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2210 -214.8522 -201.7013 18.6746 -8.0128 -0.8048

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2073.48643140 Eh

Energy Value Units
HF -2073.4864314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9146 5.4627 -0.8117 5.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4774 -213.0326 -200.1452 18.0593 -7.8647 -1.0169

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