GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431199
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: -1677.04140806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6470 0.8064 -8.2835 8.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9369 -151.3043 -185.8987 13.5661 -10.2932 -6.2029

JOB |

Energies

Energy Value Units
SCF Done: -1677.04140806 Eh
Zero-point correction 0.290282 Eh
Thermal correction to Energy 0.316849 Eh
Thermal correction to Enthalpy 0.317793 Eh
Thermal correction to Gibbs Free Energy 0.228971 Eh
Sum of electronic and zero-point Energies -1676.751126 Eh
Sum of electronic and thermal Energies -1676.724559 Eh
Sum of electronic and thermal Enthalpies -1676.723615 Eh
Sum of electronic and thermal Free Energies -1676.812437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6470 0.8064 -8.2835 8.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9369 -151.3043 -185.8987 13.5661 -10.2932 -6.2029

JOB |

Energies

Energy Value Units
SCF Done: -1677.04140806 Eh

Energy Value Units
HF -1677.0414081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6470 0.8064 -8.2835 8.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9369 -151.3043 -185.8987 13.5661 -10.2932 -6.2029

JOB |

Energies

Energy Value Units
SCF Done: -1677.04140806 Eh

Energy Value Units
HF -1677.0414081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6470 0.8064 -8.2835 8.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9369 -151.3043 -185.8987 13.5661 -10.2932 -6.2029

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.18621900 Eh

Energy Value Units
HF -1677.186219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7259 0.8576 -8.0648 8.2919

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6871 -150.5429 -184.6647 13.3133 -9.8324 -5.9703

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