GENERAL INFO

Title: ethametsulfuron-methyl_CONF464_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431443
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N6O6S
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: -1760.98756375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1398 3.8523 7.5466 8.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7065 -147.7545 -168.9598 10.0871 27.6424 -10.6607

JOB |

Energies

Energy Value Units
SCF Done: -1760.98756375 Eh
Zero-point correction 0.346443 Eh
Thermal correction to Energy 0.373829 Eh
Thermal correction to Enthalpy 0.374773 Eh
Thermal correction to Gibbs Free Energy 0.286440 Eh
Sum of electronic and zero-point Energies -1760.641121 Eh
Sum of electronic and thermal Energies -1760.613735 Eh
Sum of electronic and thermal Enthalpies -1760.612790 Eh
Sum of electronic and thermal Free Energies -1760.701123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1398 3.8523 7.5466 8.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7065 -147.7545 -168.9598 10.0871 27.6424 -10.6607

JOB |

Energies

Energy Value Units
SCF Done: -1760.98756375 Eh

Energy Value Units
HF -1760.9875638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1398 3.8523 7.5466 8.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7065 -147.7545 -168.9598 10.0871 27.6424 -10.6607

JOB |

Energies

Energy Value Units
SCF Done: -1760.98756375 Eh

Energy Value Units
HF -1760.9875638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1398 3.8523 7.5466 8.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7065 -147.7545 -168.9598 10.0871 27.6424 -10.6607

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1761.13444254 Eh

Energy Value Units
HF -1761.1344425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1895 3.9507 7.3044 8.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1112 -147.1751 -167.9019 10.0442 26.9676 -10.4110

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