GENERAL INFO

Title: primisulfuron-methyl_CONF87_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431077
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: -2122.55259933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0818 -0.0663 8.0869 8.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2109 -182.5641 -189.9177 6.7359 -42.5651 5.5679

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Energies

Energy Value Units
SCF Done: -2122.55259933 Eh
Zero-point correction 0.287376 Eh
Thermal correction to Energy 0.315538 Eh
Thermal correction to Enthalpy 0.316482 Eh
Thermal correction to Gibbs Free Energy 0.225688 Eh
Sum of electronic and zero-point Energies -2122.265223 Eh
Sum of electronic and thermal Energies -2122.237061 Eh
Sum of electronic and thermal Enthalpies -2122.236117 Eh
Sum of electronic and thermal Free Energies -2122.326911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0818 -0.0663 8.0869 8.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2109 -182.5641 -189.9177 6.7359 -42.5651 5.5679

JOB |

Energies

Energy Value Units
SCF Done: -2122.55259933 Eh

Energy Value Units
HF -2122.5525993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0818 -0.0663 8.0869 8.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2109 -182.5641 -189.9177 6.7359 -42.5651 5.5679

JOB |

Energies

Energy Value Units
SCF Done: -2122.55259933 Eh

Energy Value Units
HF -2122.5525993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0818 -0.0663 8.0869 8.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2109 -182.5641 -189.9177 6.7359 -42.5651 5.5679

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2122.72283608 Eh

Energy Value Units
HF -2122.7228361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.1400 7.8782 7.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8574 -181.1113 -188.3219 6.3629 -41.4137 5.3107

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