GENERAL INFO

Title: ethoxysulfuron_CONF1671_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431430
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N4O7S
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: -1726.63585484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4902 6.6689 2.8922 12.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4387 -172.4872 -159.4707 29.8383 -1.6451 -1.7790

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Energies

Energy Value Units
SCF Done: -1726.63585484 Eh
Zero-point correction 0.341393 Eh
Thermal correction to Energy 0.366828 Eh
Thermal correction to Enthalpy 0.367772 Eh
Thermal correction to Gibbs Free Energy 0.286093 Eh
Sum of electronic and zero-point Energies -1726.294462 Eh
Sum of electronic and thermal Energies -1726.269027 Eh
Sum of electronic and thermal Enthalpies -1726.268083 Eh
Sum of electronic and thermal Free Energies -1726.349762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4902 6.6689 2.8922 12.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4387 -172.4872 -159.4707 29.8383 -1.6451 -1.7790

JOB |

Energies

Energy Value Units
SCF Done: -1726.63585484 Eh

Energy Value Units
HF -1726.6358548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4902 6.6689 2.8922 12.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4387 -172.4872 -159.4707 29.8383 -1.6451 -1.7790

JOB |

Energies

Energy Value Units
SCF Done: -1726.63585484 Eh

Energy Value Units
HF -1726.6358548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4902 6.6689 2.8922 12.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4387 -172.4872 -159.4707 29.8383 -1.6451 -1.7790

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1726.79014401 Eh

Energy Value Units
HF -1726.790144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3148 6.5480 2.8441 12.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8602 -171.5048 -158.5643 28.5155 -1.1031 -2.1806

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