GENERAL INFO

Title: sulfosulfuron_CONF244_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227161
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: -2272.46300912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5256 -10.2413 5.2594 11.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5072 -208.0998 -194.2103 -14.6225 -0.6877 -14.2342

JOB |

Energies

Energy Value Units
SCF Done: -2272.46300912 Eh
Zero-point correction 0.358671 Eh
Thermal correction to Energy 0.387741 Eh
Thermal correction to Enthalpy 0.388685 Eh
Thermal correction to Gibbs Free Energy 0.298728 Eh
Sum of electronic and zero-point Energies -2272.104338 Eh
Sum of electronic and thermal Energies -2272.075268 Eh
Sum of electronic and thermal Enthalpies -2272.074324 Eh
Sum of electronic and thermal Free Energies -2272.164281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5256 -10.2413 5.2594 11.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5072 -208.0998 -194.2103 -14.6225 -0.6877 -14.2342

JOB |

Energies

Energy Value Units
SCF Done: -2272.46300912 Eh

Energy Value Units
HF -2272.4630091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5256 -10.2413 5.2594 11.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5072 -208.0998 -194.2103 -14.6225 -0.6877 -14.2342

JOB |

Energies

Energy Value Units
SCF Done: -2272.46300912 Eh

Energy Value Units
HF -2272.4630091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5256 -10.2413 5.2594 11.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5072 -208.0998 -194.2103 -14.6225 -0.6877 -14.2342

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2272.66631174 Eh

Energy Value Units
HF -2272.6663117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8110 -9.7934 5.0524 11.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1052 -205.9635 -192.9918 -14.5265 -0.6983 -13.7820

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