GENERAL INFO

Title: ethametsulfuron-methyl_CONF462_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431448
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: -1760.98900525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6232 3.7592 -6.9581 7.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1894 -148.6600 -170.2754 -10.4207 24.9793 10.0910

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Energies

Energy Value Units
SCF Done: -1760.98900525 Eh
Zero-point correction 0.347026 Eh
Thermal correction to Energy 0.374359 Eh
Thermal correction to Enthalpy 0.375303 Eh
Thermal correction to Gibbs Free Energy 0.287216 Eh
Sum of electronic and zero-point Energies -1760.641979 Eh
Sum of electronic and thermal Energies -1760.614646 Eh
Sum of electronic and thermal Enthalpies -1760.613702 Eh
Sum of electronic and thermal Free Energies -1760.701789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6232 3.7592 -6.9581 7.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1894 -148.6600 -170.2754 -10.4207 24.9793 10.0910

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Energies

Energy Value Units
SCF Done: -1760.98900525 Eh

Energy Value Units
HF -1760.9890052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6232 3.7592 -6.9581 7.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1894 -148.6600 -170.2753 -10.4207 24.9793 10.0910

JOB |

Energies

Energy Value Units
SCF Done: -1760.98900525 Eh

Energy Value Units
HF -1760.9890052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6232 3.7592 -6.9581 7.9332

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1894 -148.6600 -170.2754 -10.4207 24.9793 10.0910

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1761.13689624 Eh

Energy Value Units
HF -1761.1368962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6956 3.8364 -6.7326 7.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6809 -148.1393 -169.2593 -10.2960 24.3368 9.8589

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