GENERAL INFO

Title: ethametsulfuron-methyl_CONF464_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431447
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1760.98900532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6263 3.7556 6.9520 7.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1710 -148.6641 -170.2691 10.4218 24.9897 -10.1002

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Energies

Energy Value Units
SCF Done: -1760.98900532 Eh
Zero-point correction 0.347026 Eh
Thermal correction to Energy 0.374358 Eh
Thermal correction to Enthalpy 0.375302 Eh
Thermal correction to Gibbs Free Energy 0.287219 Eh
Sum of electronic and zero-point Energies -1760.641979 Eh
Sum of electronic and thermal Energies -1760.614647 Eh
Sum of electronic and thermal Enthalpies -1760.613703 Eh
Sum of electronic and thermal Free Energies -1760.701787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6263 3.7556 6.9520 7.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1709 -148.6641 -170.2691 10.4218 24.9897 -10.1002

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Energies

Energy Value Units
SCF Done: -1760.98900532 Eh

Energy Value Units
HF -1760.9890053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6263 3.7556 6.9520 7.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1710 -148.6641 -170.2691 10.4218 24.9897 -10.1002

JOB |

Energies

Energy Value Units
SCF Done: -1760.98900532 Eh

Energy Value Units
HF -1760.9890053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6263 3.7556 6.9520 7.9264

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1710 -148.6641 -170.2691 10.4218 24.9897 -10.1002

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1761.13690003 Eh

Energy Value Units
HF -1761.1369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6986 3.8330 6.7268 7.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6627 -148.1430 -169.2538 10.2973 24.3465 -9.8675

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