GENERAL INFO

Title: sulfosulfuron_CONF245_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227160
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18N6O7S2
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: -2272.46300926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5275 -10.2411 5.2604 11.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5088 -208.1057 -194.2128 14.6185 0.6723 -14.2350

JOB |

Energies

Energy Value Units
SCF Done: -2272.46300926 Eh
Zero-point correction 0.358673 Eh
Thermal correction to Energy 0.387742 Eh
Thermal correction to Enthalpy 0.388686 Eh
Thermal correction to Gibbs Free Energy 0.298729 Eh
Sum of electronic and zero-point Energies -2272.104336 Eh
Sum of electronic and thermal Energies -2272.075267 Eh
Sum of electronic and thermal Enthalpies -2272.074323 Eh
Sum of electronic and thermal Free Energies -2272.164280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5275 -10.2411 5.2604 11.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5088 -208.1057 -194.2128 14.6185 0.6723 -14.2350

JOB |

Energies

Energy Value Units
SCF Done: -2272.46300926 Eh

Energy Value Units
HF -2272.4630093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5275 -10.2411 5.2604 11.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5088 -208.1057 -194.2128 14.6185 0.6723 -14.2350

JOB |

Energies

Energy Value Units
SCF Done: -2272.46300926 Eh

Energy Value Units
HF -2272.4630093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5275 -10.2411 5.2604 11.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5088 -208.1057 -194.2128 14.6185 0.6723 -14.2350

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2272.66631162 Eh

Energy Value Units
HF -2272.6663116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8129 -9.7933 5.0533 11.1683

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1071 -205.9692 -192.9942 14.5227 0.6835 -13.7828

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