GENERAL INFO

Title: ethametsulfuron-methyl_CONF499_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431440
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: -1760.98955222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9441 -0.7241 5.9776 6.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3586 -155.8756 -173.7035 15.9872 -18.9896 5.7419

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Energies

Energy Value Units
SCF Done: -1760.98955222 Eh
Zero-point correction 0.346632 Eh
Thermal correction to Energy 0.373810 Eh
Thermal correction to Enthalpy 0.374754 Eh
Thermal correction to Gibbs Free Energy 0.288029 Eh
Sum of electronic and zero-point Energies -1760.642920 Eh
Sum of electronic and thermal Energies -1760.615742 Eh
Sum of electronic and thermal Enthalpies -1760.614798 Eh
Sum of electronic and thermal Free Energies -1760.701523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9441 -0.7241 5.9776 6.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3586 -155.8756 -173.7035 15.9872 -18.9896 5.7419

JOB |

Energies

Energy Value Units
SCF Done: -1760.98955222 Eh

Energy Value Units
HF -1760.9895522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9441 -0.7241 5.9776 6.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3586 -155.8756 -173.7035 15.9872 -18.9896 5.7419

JOB |

Energies

Energy Value Units
SCF Done: -1760.98955222 Eh

Energy Value Units
HF -1760.9895522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9441 -0.7241 5.9776 6.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3586 -155.8756 -173.7035 15.9872 -18.9896 5.7419

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1761.13611407 Eh

Energy Value Units
HF -1761.1361141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0395 -0.4530 5.8859 6.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3282 -155.0534 -172.5711 15.5692 -18.5719 5.8937

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