GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431200
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: -1677.04280079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4379 3.4952 -6.8409 7.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6912 -158.7483 -183.4502 7.7761 -8.4797 -5.4523

JOB |

Energies

Energy Value Units
SCF Done: -1677.04280079 Eh
Zero-point correction 0.290710 Eh
Thermal correction to Energy 0.317140 Eh
Thermal correction to Enthalpy 0.318085 Eh
Thermal correction to Gibbs Free Energy 0.230165 Eh
Sum of electronic and zero-point Energies -1676.752090 Eh
Sum of electronic and thermal Energies -1676.725660 Eh
Sum of electronic and thermal Enthalpies -1676.724716 Eh
Sum of electronic and thermal Free Energies -1676.812636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4379 3.4952 -6.8409 7.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6912 -158.7483 -183.4502 7.7761 -8.4797 -5.4523

JOB |

Energies

Energy Value Units
SCF Done: -1677.04280079 Eh

Energy Value Units
HF -1677.0428008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4379 3.4952 -6.8409 7.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6912 -158.7483 -183.4502 7.7761 -8.4797 -5.4523

JOB |

Energies

Energy Value Units
SCF Done: -1677.04280079 Eh

Energy Value Units
HF -1677.0428008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4379 3.4952 -6.8409 7.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6912 -158.7483 -183.4502 7.7761 -8.4797 -5.4523

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.18746461 Eh

Energy Value Units
HF -1677.1874646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5321 3.5050 -6.6276 7.5162

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6720 -157.6827 -182.3273 7.3355 -8.2852 -5.2208

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