GENERAL INFO

Title: chlorimuron-ethyl_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431515
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H15ClN4O6S
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: -2109.83363439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6982 -4.4114 -9.0701 13.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0821 -178.1347 -177.2460 -5.7720 -12.0487 8.4277

JOB |

Energies

Energy Value Units
SCF Done: -2109.83363439 Eh
Zero-point correction 0.304042 Eh
Thermal correction to Energy 0.329582 Eh
Thermal correction to Enthalpy 0.330526 Eh
Thermal correction to Gibbs Free Energy 0.246584 Eh
Sum of electronic and zero-point Energies -2109.529592 Eh
Sum of electronic and thermal Energies -2109.504053 Eh
Sum of electronic and thermal Enthalpies -2109.503108 Eh
Sum of electronic and thermal Free Energies -2109.587050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6982 -4.4114 -9.0701 13.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0821 -178.1347 -177.2460 -5.7720 -12.0487 8.4277

JOB |

Energies

Energy Value Units
SCF Done: -2109.83363439 Eh

Energy Value Units
HF -2109.8336344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6982 -4.4114 -9.0701 13.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0821 -178.1347 -177.2460 -5.7720 -12.0487 8.4277

JOB |

Energies

Energy Value Units
SCF Done: -2109.83363439 Eh

Energy Value Units
HF -2109.8336344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6982 -4.4114 -9.0701 13.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0821 -178.1347 -177.2460 -5.7720 -12.0487 8.4277

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2109.97784793 Eh

Energy Value Units
HF -2109.9778479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7719 -4.3340 -8.7657 13.1365

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3501 -177.3979 -176.0205 -5.6635 -11.3603 8.3871

Report data Creative Commons License
This HTML file Creative Commons License