GENERAL INFO

Title: metazosulfuron_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431163
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: -2351.09262216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3147 1.3336 -4.2412 12.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9134 -198.6774 -197.7732 12.2372 -3.2811 -2.5190

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Energies

Energy Value Units
SCF Done: -2351.09262216 Eh
Zero-point correction 0.358468 Eh
Thermal correction to Energy 0.388347 Eh
Thermal correction to Enthalpy 0.389291 Eh
Thermal correction to Gibbs Free Energy 0.296933 Eh
Sum of electronic and zero-point Energies -2350.734154 Eh
Sum of electronic and thermal Energies -2350.704275 Eh
Sum of electronic and thermal Enthalpies -2350.703331 Eh
Sum of electronic and thermal Free Energies -2350.795689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3147 1.3336 -4.2412 12.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9134 -198.6774 -197.7732 12.2372 -3.2811 -2.5190

JOB |

Energies

Energy Value Units
SCF Done: -2351.09262216 Eh

Energy Value Units
HF -2351.0926222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3147 1.3336 -4.2412 12.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9134 -198.6774 -197.7732 12.2372 -3.2811 -2.5190

JOB |

Energies

Energy Value Units
SCF Done: -2351.09262217 Eh

Energy Value Units
HF -2351.0926222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3147 1.3336 -4.2412 12.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9134 -198.6774 -197.7732 12.2372 -3.2811 -2.5190

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2351.25693731 Eh

Energy Value Units
HF -2351.2569373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3745 1.2421 -3.9738 12.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1416 -197.5851 -196.4065 12.4383 -3.0889 -2.2706

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