GENERAL INFO

Title: sulfosulfuron_CONF243_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430879
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: -2272.46300913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5253 -10.2423 5.2586 11.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5110 -208.0992 -194.2107 14.6185 0.6767 -14.2307

JOB |

Energies

Energy Value Units
SCF Done: -2272.46300913 Eh
Zero-point correction 0.358674 Eh
Thermal correction to Energy 0.387742 Eh
Thermal correction to Enthalpy 0.388686 Eh
Thermal correction to Gibbs Free Energy 0.298732 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 -2272.164277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5253 -10.2423 5.2586 11.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5110 -208.0992 -194.2107 14.6185 0.6767 -14.2307

JOB |

Energies

Energy Value Units
SCF Done: -2272.46300913 Eh

Energy Value Units
HF -2272.4630091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5253 -10.2423 5.2586 11.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5110 -208.0992 -194.2107 14.6185 0.6767 -14.2307

JOB |

Energies

Energy Value Units
SCF Done: -2272.46300913 Eh

Energy Value Units
HF -2272.4630091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5253 -10.2423 5.2586 11.6140

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5110 -208.0992 -194.2107 14.6185 0.6767 -14.2307

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2272.66630962 Eh

Energy Value Units
HF -2272.6663096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8108 -9.7945 5.0516 11.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1092 -205.9628 -192.9924 14.5228 0.6878 -13.7786

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