GENERAL INFO

Title: primisulfuron_methyl_CONF96_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227313
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H12F4N4O7S
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: -2122.55258885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0648 0.4412 11.2833 11.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9693 -182.9449 -186.7351 -7.9699 27.4770 -1.9178

JOB |

Energies

Energy Value Units
SCF Done: -2122.55258885 Eh
Zero-point correction 0.287222 Eh
Thermal correction to Energy 0.315440 Eh
Thermal correction to Enthalpy 0.316384 Eh
Thermal correction to Gibbs Free Energy 0.225105 Eh
Sum of electronic and zero-point Energies -2122.265367 Eh
Sum of electronic and thermal Energies -2122.237149 Eh
Sum of electronic and thermal Enthalpies -2122.236205 Eh
Sum of electronic and thermal Free Energies -2122.327484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0648 0.4412 11.2833 11.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9693 -182.9449 -186.7351 -7.9699 27.4770 -1.9178

JOB |

Energies

Energy Value Units
SCF Done: -2122.55258885 Eh

Energy Value Units
HF -2122.5525889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0648 0.4412 11.2833 11.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9693 -182.9449 -186.7351 -7.9699 27.4770 -1.9178

JOB |

Energies

Energy Value Units
SCF Done: -2122.55258885 Eh

Energy Value Units
HF -2122.5525889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0648 0.4412 11.2833 11.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9693 -182.9449 -186.7351 -7.9699 27.4770 -1.9178

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2122.72281028 Eh

Energy Value Units
HF -2122.7228103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9429 0.6312 10.9380 10.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3220 -181.4775 -185.2452 -7.5197 26.8722 -1.8352

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