GENERAL INFO

Title: ethametsulfuron-methyl_CONF454_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431449
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

JOB |

Energies

Energy Value Units
SCF Done: -1760.98953244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1821 1.3439 -8.1545 8.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4765 -159.6156 -171.4719 14.0244 -15.9353 5.9348

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Energies

Energy Value Units
SCF Done: -1760.98953244 Eh
Zero-point correction 0.347207 Eh
Thermal correction to Energy 0.374514 Eh
Thermal correction to Enthalpy 0.375459 Eh
Thermal correction to Gibbs Free Energy 0.287553 Eh
Sum of electronic and zero-point Energies -1760.642326 Eh
Sum of electronic and thermal Energies -1760.615018 Eh
Sum of electronic and thermal Enthalpies -1760.614074 Eh
Sum of electronic and thermal Free Energies -1760.701979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1821 1.3439 -8.1545 8.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4765 -159.6156 -171.4719 14.0244 -15.9353 5.9348

JOB |

Energies

Energy Value Units
SCF Done: -1760.98953244 Eh

Energy Value Units
HF -1760.9895324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1821 1.3439 -8.1545 8.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4765 -159.6156 -171.4719 14.0244 -15.9353 5.9348

JOB |

Energies

Energy Value Units
SCF Done: -1760.98953244 Eh

Energy Value Units
HF -1760.9895324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1821 1.3439 -8.1545 8.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4765 -159.6156 -171.4719 14.0244 -15.9353 5.9348

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1761.13738004 Eh

Energy Value Units
HF -1761.13738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2389 1.4685 -7.9226 8.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6512 -158.7461 -170.4464 13.9001 -15.4959 5.7966

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