GENERAL INFO

Title: flucetosulfuron_CONF101_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431373
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: -2073.32023641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6464 7.7144 -0.8263 9.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0678 -206.3651 -196.0853 13.4044 -16.1064 9.6784

JOB |

Energies

Energy Value Units
SCF Done: -2073.32023641 Eh
Zero-point correction 0.415931 Eh
Thermal correction to Energy 0.448496 Eh
Thermal correction to Enthalpy 0.449440 Eh
Thermal correction to Gibbs Free Energy 0.351152 Eh
Sum of electronic and zero-point Energies -2072.904306 Eh
Sum of electronic and thermal Energies -2072.871740 Eh
Sum of electronic and thermal Enthalpies -2072.870796 Eh
Sum of electronic and thermal Free Energies -2072.969085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6464 7.7144 -0.8263 9.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0678 -206.3651 -196.0853 13.4044 -16.1064 9.6784

JOB |

Energies

Energy Value Units
SCF Done: -2073.32023641 Eh

Energy Value Units
HF -2073.3202364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6464 7.7144 -0.8263 9.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0678 -206.3651 -196.0853 13.4044 -16.1064 9.6784

JOB |

Energies

Energy Value Units
SCF Done: -2073.32023641 Eh

Energy Value Units
HF -2073.3202364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6464 7.7144 -0.8263 9.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0678 -206.3651 -196.0853 13.4044 -16.1064 9.6784

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2073.48594659 Eh

Energy Value Units
HF -2073.4859466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7297 7.6479 -0.6064 9.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.5524 -204.9209 -194.7347 12.9172 -15.6688 9.1450

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