GENERAL INFO

Title: iodosulfuron_methyl_Na_CONF179_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248512
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14IN5O6S
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: -1677.04248311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5655 -3.6311 -6.8434 8.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0648 -180.5457 -183.7520 -6.8802 5.2663 -0.3468

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Energies

Energy Value Units
SCF Done: -1677.04248311 Eh
Zero-point correction 0.290715 Eh
Thermal correction to Energy 0.317006 Eh
Thermal correction to Enthalpy 0.317950 Eh
Thermal correction to Gibbs Free Energy 0.231094 Eh
Sum of electronic and zero-point Energies -1676.751768 Eh
Sum of electronic and thermal Energies -1676.725478 Eh
Sum of electronic and thermal Enthalpies -1676.724533 Eh
Sum of electronic and thermal Free Energies -1676.811389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5655 -3.6311 -6.8434 8.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0648 -180.5457 -183.7520 -6.8802 5.2663 -0.3468

JOB |

Energies

Energy Value Units
SCF Done: -1677.04248311 Eh

Energy Value Units
HF -1677.0424831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5655 -3.6311 -6.8434 8.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0648 -180.5457 -183.7520 -6.8802 5.2663 -0.3468

JOB |

Energies

Energy Value Units
SCF Done: -1677.04248311 Eh

Energy Value Units
HF -1677.0424831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5655 -3.6311 -6.8434 8.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0648 -180.5457 -183.7520 -6.8802 5.2663 -0.3468

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.18734396 Eh

Energy Value Units
HF -1677.187344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6963 -3.6308 -6.5938 8.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0198 -179.8216 -182.6428 -6.4869 4.8670 -0.0143

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