GENERAL INFO

Title: cinosulfuron_CONF196_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431488
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H19N5O7S
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: -1782.01567406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0433 9.5716 -5.2858 12.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9029 -159.9024 -168.3235 -21.2345 11.7399 6.5050

JOB |

Energies

Energy Value Units
SCF Done: -1782.01567406 Eh
Zero-point correction 0.357850 Eh
Thermal correction to Energy 0.385007 Eh
Thermal correction to Enthalpy 0.385951 Eh
Thermal correction to Gibbs Free Energy 0.299283 Eh
Sum of electronic and zero-point Energies -1781.657824 Eh
Sum of electronic and thermal Energies -1781.630667 Eh
Sum of electronic and thermal Enthalpies -1781.629723 Eh
Sum of electronic and thermal Free Energies -1781.716391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0433 9.5716 -5.2858 12.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9029 -159.9024 -168.3235 -21.2345 11.7399 6.5050

JOB |

Energies

Energy Value Units
SCF Done: -1782.01567406 Eh

Energy Value Units
HF -1782.0156741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0433 9.5716 -5.2858 12.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9029 -159.9024 -168.3235 -21.2345 11.7399 6.5050

JOB |

Energies

Energy Value Units
SCF Done: -1782.01567406 Eh

Energy Value Units
HF -1782.0156741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0433 9.5716 -5.2858 12.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9029 -159.9024 -168.3235 -21.2345 11.7399 6.5050

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1782.16499134 Eh

Energy Value Units
HF -1782.1649913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1289 9.3398 -5.0216 12.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2091 -159.5739 -167.2093 -20.8841 11.2329 6.2499

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