GENERAL INFO

Title: chlorimuron-ethyl_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431517
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: -2109.83361885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 7.4635 -5.0245 9.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0995 -162.1143 -173.5350 -2.3726 -30.3639 7.9030

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Energies

Energy Value Units
SCF Done: -2109.83361885 Eh
Zero-point correction 0.303788 Eh
Thermal correction to Energy 0.329433 Eh
Thermal correction to Enthalpy 0.330377 Eh
Thermal correction to Gibbs Free Energy 0.245417 Eh
Sum of electronic and zero-point Energies -2109.529831 Eh
Sum of electronic and thermal Energies -2109.504186 Eh
Sum of electronic and thermal Enthalpies -2109.503242 Eh
Sum of electronic and thermal Free Energies -2109.588202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 7.4635 -5.0245 9.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0995 -162.1143 -173.5350 -2.3726 -30.3639 7.9030

JOB |

Energies

Energy Value Units
SCF Done: -2109.83361885 Eh

Energy Value Units
HF -2109.8336188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 7.4635 -5.0245 9.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0995 -162.1143 -173.5350 -2.3726 -30.3639 7.9030

JOB |

Energies

Energy Value Units
SCF Done: -2109.83361885 Eh

Energy Value Units
HF -2109.8336188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 7.4635 -5.0245 9.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0995 -162.1143 -173.5350 -2.3726 -30.3639 7.9030

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2109.97783311 Eh

Energy Value Units
HF -2109.9778331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3480 7.4645 -4.7797 8.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0949 -161.0031 -172.3683 -2.1170 -29.7510 7.7811

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