GENERAL INFO

Title: sulfometuron_methyl_CONF189_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227196
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16N4O5S
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: -1574.97112419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 7.5302 6.6891 10.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8844 -144.9417 -157.9979 3.4269 -19.7701 -5.2595

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Energies

Energy Value Units
SCF Done: -1574.97112419 Eh
Zero-point correction 0.307430 Eh
Thermal correction to Energy 0.331500 Eh
Thermal correction to Enthalpy 0.332444 Eh
Thermal correction to Gibbs Free Energy 0.251506 Eh
Sum of electronic and zero-point Energies -1574.663694 Eh
Sum of electronic and thermal Energies -1574.639624 Eh
Sum of electronic and thermal Enthalpies -1574.638680 Eh
Sum of electronic and thermal Free Energies -1574.719619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 7.5302 6.6891 10.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8844 -144.9417 -157.9979 3.4270 -19.7701 -5.2595

JOB |

Energies

Energy Value Units
SCF Done: -1574.97112419 Eh

Energy Value Units
HF -1574.9711242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 7.5302 6.6891 10.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8844 -144.9417 -157.9979 3.4270 -19.7701 -5.2595

JOB |

Energies

Energy Value Units
SCF Done: -1574.97112419 Eh

Energy Value Units
HF -1574.9711242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 7.5302 6.6891 10.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8844 -144.9417 -157.9979 3.4269 -19.7701 -5.2595

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1575.10458770 Eh

Energy Value Units
HF -1575.1045877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2328 7.4190 6.4514 10.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7059 -144.2897 -156.9750 2.9751 -19.2167 -5.0979

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