GENERAL INFO

Title: sulfometuron_methyl_CONF182_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227200
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

JOB |

Energies

Energy Value Units
SCF Done: -1574.97112423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 7.5287 -6.6890 10.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8706 -144.9431 -158.0045 3.4280 19.7773 5.2587

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Energies

Energy Value Units
SCF Done: -1574.97112423 Eh
Zero-point correction 0.307433 Eh
Thermal correction to Energy 0.331502 Eh
Thermal correction to Enthalpy 0.332446 Eh
Thermal correction to Gibbs Free Energy 0.251509 Eh
Sum of electronic and zero-point Energies -1574.663691 Eh
Sum of electronic and thermal Energies -1574.639622 Eh
Sum of electronic and thermal Enthalpies -1574.638678 Eh
Sum of electronic and thermal Free Energies -1574.719615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 7.5287 -6.6890 10.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8706 -144.9431 -158.0045 3.4280 19.7773 5.2587

JOB |

Energies

Energy Value Units
SCF Done: -1574.97112423 Eh

Energy Value Units
HF -1574.9711242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 7.5287 -6.6890 10.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8706 -144.9431 -158.0045 3.4280 19.7773 5.2587

JOB |

Energies

Energy Value Units
SCF Done: -1574.97112423 Eh

Energy Value Units
HF -1574.9711242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2927 7.5287 -6.6890 10.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8706 -144.9431 -158.0045 3.4280 19.7773 5.2587

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1575.10458387 Eh

Energy Value Units
HF -1575.1045839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2328 7.4176 -6.4513 10.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6926 -144.2910 -156.9813 2.9762 19.2236 5.0972

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