GENERAL INFO

Title: metazosulfuron_CONF465_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227409
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18ClN7O7S
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: -2351.09334470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0748 5.2208 -1.7895 10.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6120 -195.2155 -201.2830 9.0932 -9.5956 0.0380

JOB |

Energies

Energy Value Units
SCF Done: -2351.09334470 Eh
Zero-point correction 0.358489 Eh
Thermal correction to Energy 0.388321 Eh
Thermal correction to Enthalpy 0.389265 Eh
Thermal correction to Gibbs Free Energy 0.297142 Eh
Sum of electronic and zero-point Energies -2350.734856 Eh
Sum of electronic and thermal Energies -2350.705024 Eh
Sum of electronic and thermal Enthalpies -2350.704079 Eh
Sum of electronic and thermal Free Energies -2350.796203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0748 5.2208 -1.7895 10.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6120 -195.2155 -201.2830 9.0932 -9.5956 0.0380

JOB |

Energies

Energy Value Units
SCF Done: -2351.09334470 Eh

Energy Value Units
HF -2351.0933447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0748 5.2208 -1.7895 10.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6120 -195.2155 -201.2830 9.0932 -9.5956 0.0380

JOB |

Energies

Energy Value Units
SCF Done: -2351.09334470 Eh

Energy Value Units
HF -2351.0933447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0748 5.2208 -1.7895 10.6213

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6120 -195.2155 -201.2830 9.0932 -9.5956 0.0380

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.25736859 Eh

Energy Value Units
HF -2351.2573686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1146 4.9524 -1.6703 10.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0683 -194.2636 -199.8597 8.9655 -9.0056 -0.1659

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