GENERAL INFO

Title: sulfosulfuron_CONF241_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430881
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: -2272.46300909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5273 -10.2425 5.2561 11.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5068 -208.0969 -194.2159 14.6223 0.6855 -14.2341

JOB |

Energies

Energy Value Units
SCF Done: -2272.46300909 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 0.298731 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 -2272.164278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5273 -10.2425 5.2561 11.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5068 -208.0969 -194.2159 14.6223 0.6855 -14.2341

JOB |

Energies

Energy Value Units
SCF Done: -2272.46300909 Eh

Energy Value Units
HF -2272.4630091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5273 -10.2425 5.2561 11.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5068 -208.0969 -194.2159 14.6223 0.6855 -14.2341

JOB |

Energies

Energy Value Units
SCF Done: -2272.46300909 Eh

Energy Value Units
HF -2272.4630091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5273 -10.2425 5.2561 11.6133

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5068 -208.0969 -194.2159 14.6223 0.6855 -14.2341

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2272.66631328 Eh

Energy Value Units
HF -2272.6663133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8127 -9.7946 5.0492 11.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1050 -205.9605 -192.9973 14.5263 0.6962 -13.7818

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