GENERAL INFO

Title: prosulfuron_CONF515_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227259
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16F3N5O4S
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: -1854.13673048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8054 3.5073 -7.7894 8.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5142 -179.5967 -163.9779 -36.6505 10.7436 -0.3926

JOB |

Energies

Energy Value Units
SCF Done: -1854.13673048 Eh
Zero-point correction 0.320362 Eh
Thermal correction to Energy 0.346709 Eh
Thermal correction to Enthalpy 0.347653 Eh
Thermal correction to Gibbs Free Energy 0.261421 Eh
Sum of electronic and zero-point Energies -1853.816369 Eh
Sum of electronic and thermal Energies -1853.790021 Eh
Sum of electronic and thermal Enthalpies -1853.789077 Eh
Sum of electronic and thermal Free Energies -1853.875309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8054 3.5073 -7.7894 8.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5142 -179.5967 -163.9779 -36.6505 10.7436 -0.3926

JOB |

Energies

Energy Value Units
SCF Done: -1854.13673048 Eh

Energy Value Units
HF -1854.1367305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8054 3.5073 -7.7894 8.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5142 -179.5967 -163.9779 -36.6505 10.7436 -0.3926

JOB |

Energies

Energy Value Units
SCF Done: -1854.13673048 Eh

Energy Value Units
HF -1854.1367305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8054 3.5073 -7.7894 8.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5142 -179.5967 -163.9779 -36.6505 10.7436 -0.3926

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1854.28598044 Eh

Energy Value Units
HF -1854.2859804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9795 3.4430 -7.4470 8.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1299 -178.3554 -163.0180 -35.8105 10.2293 -0.4141

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