GENERAL INFO

Title: metazosulfuron_CONF467_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227406
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: -2351.09334496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0763 5.2216 -1.7889 10.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6062 -195.2328 -201.2798 9.0812 -9.6005 0.0397

JOB |

Energies

Energy Value Units
SCF Done: -2351.09334496 Eh
Zero-point correction 0.358495 Eh
Thermal correction to Energy 0.388325 Eh
Thermal correction to Enthalpy 0.389269 Eh
Thermal correction to Gibbs Free Energy 0.297159 Eh
Sum of electronic and zero-point Energies -2350.734850 Eh
Sum of electronic and thermal Energies -2350.705020 Eh
Sum of electronic and thermal Enthalpies -2350.704076 Eh
Sum of electronic and thermal Free Energies -2350.796186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0763 5.2216 -1.7889 10.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6062 -195.2328 -201.2798 9.0812 -9.6005 0.0396

JOB |

Energies

Energy Value Units
SCF Done: -2351.09334496 Eh

Energy Value Units
HF -2351.093345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0763 5.2216 -1.7889 10.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6062 -195.2328 -201.2798 9.0812 -9.6005 0.0396

JOB |

Energies

Energy Value Units
SCF Done: -2351.09334495 Eh

Energy Value Units
HF -2351.093345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0763 5.2216 -1.7889 10.6228

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6062 -195.2328 -201.2798 9.0812 -9.6005 0.0396

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.25736842 Eh

Energy Value Units
HF -2351.2573684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1159 4.9532 -1.6696 10.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0631 -194.2804 -199.8568 8.9539 -9.0106 -0.1643

Report data Creative Commons License
This HTML file Creative Commons License