GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431196
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: -1677.04280083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4383 3.4952 -6.8372 7.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6728 -158.7438 -183.4545 7.7811 -8.4844 -5.4619

JOB |

Energies

Energy Value Units
SCF Done: -1677.04280083 Eh
Zero-point correction 0.290734 Eh
Thermal correction to Energy 0.317145 Eh
Thermal correction to Enthalpy 0.318089 Eh
Thermal correction to Gibbs Free Energy 0.230342 Eh
Sum of electronic and zero-point Energies -1676.752067 Eh
Sum of electronic and thermal Energies -1676.725656 Eh
Sum of electronic and thermal Enthalpies -1676.724712 Eh
Sum of electronic and thermal Free Energies -1676.812459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4383 3.4952 -6.8372 7.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6728 -158.7438 -183.4545 7.7811 -8.4844 -5.4619

JOB |

Energies

Energy Value Units
SCF Done: -1677.04280083 Eh

Energy Value Units
HF -1677.0428008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4383 3.4952 -6.8372 7.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6728 -158.7438 -183.4545 7.7811 -8.4844 -5.4619

JOB |

Energies

Energy Value Units
SCF Done: -1677.04280083 Eh

Energy Value Units
HF -1677.0428008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4383 3.4952 -6.8372 7.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6728 -158.7438 -183.4545 7.7811 -8.4844 -5.4619

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.18746466 Eh

Energy Value Units
HF -1677.1874647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5323 3.5048 -6.6239 7.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6574 -157.6777 -182.3312 7.3409 -8.2901 -5.2297

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