GENERAL INFO

Title: nicosulfuron_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431122
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N6O6S
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: -1760.94870868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1261 -9.2203 6.1285 12.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2563 -167.2942 -154.3232 22.0881 -13.3133 -1.7662

JOB |

Energies

Energy Value Units
SCF Done: -1760.94870868 Eh
Zero-point correction 0.345578 Eh
Thermal correction to Energy 0.373200 Eh
Thermal correction to Enthalpy 0.374145 Eh
Thermal correction to Gibbs Free Energy 0.284680 Eh
Sum of electronic and zero-point Energies -1760.603131 Eh
Sum of electronic and thermal Energies -1760.575508 Eh
Sum of electronic and thermal Enthalpies -1760.574564 Eh
Sum of electronic and thermal Free Energies -1760.664029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1261 -9.2203 6.1285 12.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2563 -167.2942 -154.3232 22.0881 -13.3133 -1.7662

JOB |

Energies

Energy Value Units
SCF Done: -1760.94870868 Eh

Energy Value Units
HF -1760.9487087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1261 -9.2203 6.1285 12.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2563 -167.2942 -154.3232 22.0881 -13.3133 -1.7662

JOB |

Energies

Energy Value Units
SCF Done: -1760.94870868 Eh

Energy Value Units
HF -1760.9487087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1261 -9.2203 6.1285 12.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2563 -167.2942 -154.3232 22.0881 -13.3133 -1.7662

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1761.09470438 Eh

Energy Value Units
HF -1761.0947044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3037 -8.9228 5.9087 11.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4363 -166.2428 -153.7168 22.4256 -12.6544 -1.7211

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