GENERAL INFO

Title: chlorimuron-ethyl_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431518
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: -2109.83361300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4570 7.4455 -5.0588 9.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8524 -161.9743 -173.7519 -2.5103 -30.2064 8.0034

JOB |

Energies

Energy Value Units
SCF Done: -2109.83361300 Eh
Zero-point correction 0.303703 Eh
Thermal correction to Energy 0.329411 Eh
Thermal correction to Enthalpy 0.330355 Eh
Thermal correction to Gibbs Free Energy 0.244722 Eh
Sum of electronic and zero-point Energies -2109.529910 Eh
Sum of electronic and thermal Energies -2109.504202 Eh
Sum of electronic and thermal Enthalpies -2109.503258 Eh
Sum of electronic and thermal Free Energies -2109.588891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4570 7.4455 -5.0588 9.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8524 -161.9743 -173.7519 -2.5103 -30.2064 8.0034

JOB |

Energies

Energy Value Units
SCF Done: -2109.83361300 Eh

Energy Value Units
HF -2109.833613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4570 7.4455 -5.0588 9.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8524 -161.9743 -173.7519 -2.5103 -30.2064 8.0034

JOB |

Energies

Energy Value Units
SCF Done: -2109.83361300 Eh

Energy Value Units
HF -2109.833613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4570 7.4455 -5.0588 9.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8524 -161.9743 -173.7519 -2.5103 -30.2064 8.0034

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2109.97781317 Eh

Energy Value Units
HF -2109.9778132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4152 7.4471 -4.8136 8.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8471 -160.8694 -172.5821 -2.2522 -29.5931 7.8816

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