GENERAL INFO

Title: metazosulfuron_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431162
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: -2351.09035272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2137 5.2741 6.0493 12.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2221 -190.8839 -201.6577 -10.6451 -10.3863 8.2958

JOB |

Energies

Energy Value Units
SCF Done: -2351.09035272 Eh
Zero-point correction 0.359094 Eh
Thermal correction to Energy 0.388654 Eh
Thermal correction to Enthalpy 0.389598 Eh
Thermal correction to Gibbs Free Energy 0.297760 Eh
Sum of electronic and zero-point Energies -2350.731259 Eh
Sum of electronic and thermal Energies -2350.701699 Eh
Sum of electronic and thermal Enthalpies -2350.700755 Eh
Sum of electronic and thermal Free Energies -2350.792592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2137 5.2741 6.0493 12.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2221 -190.8839 -201.6577 -10.6451 -10.3863 8.2958

JOB |

Energies

Energy Value Units
SCF Done: -2351.09035272 Eh

Energy Value Units
HF -2351.0903527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2137 5.2741 6.0493 12.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2221 -190.8839 -201.6577 -10.6451 -10.3863 8.2958

JOB |

Energies

Energy Value Units
SCF Done: -2351.09035272 Eh

Energy Value Units
HF -2351.0903527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2137 5.2741 6.0493 12.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2221 -190.8839 -201.6577 -10.6451 -10.3863 8.2958

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.25435495 Eh

Energy Value Units
HF -2351.2543549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1797 5.0719 5.9958 12.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4574 -189.9482 -199.9137 -10.4434 -9.7127 8.2010

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