GENERAL INFO

Title: chlorimuron-ethyl_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431516
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: -2109.83361894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3874 7.4628 -5.0248 9.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1075 -162.1152 -173.5311 2.3722 30.3674 7.9039

JOB |

Energies

Energy Value Units
SCF Done: -2109.83361894 Eh
Zero-point correction 0.303789 Eh
Thermal correction to Energy 0.329433 Eh
Thermal correction to Enthalpy 0.330377 Eh
Thermal correction to Gibbs Free Energy 0.245420 Eh
Sum of electronic and zero-point Energies -2109.529830 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 -2109.588199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3874 7.4628 -5.0248 9.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1075 -162.1152 -173.5311 2.3722 30.3674 7.9039

JOB |

Energies

Energy Value Units
SCF Done: -2109.83361894 Eh

Energy Value Units
HF -2109.8336189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3874 7.4628 -5.0248 9.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1075 -162.1152 -173.5311 2.3722 30.3674 7.9038

JOB |

Energies

Energy Value Units
SCF Done: -2109.83361894 Eh

Energy Value Units
HF -2109.8336189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3874 7.4628 -5.0248 9.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1075 -162.1152 -173.5311 2.3722 30.3674 7.9038

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2109.97783296 Eh

Energy Value Units
HF -2109.977833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3470 7.4639 -4.7800 8.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1027 -161.0041 -172.3645 2.1167 29.7544 7.7821

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