GENERAL INFO

Title: iodosulfuron_methyl_Na_CONF176_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248513
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: -1677.04140816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6451 0.8085 -8.2835 8.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9359 -151.2968 -185.8998 13.5725 -10.2854 -6.2002

JOB |

Energies

Energy Value Units
SCF Done: -1677.04140816 Eh
Zero-point correction 0.290284 Eh
Thermal correction to Energy 0.316849 Eh
Thermal correction to Enthalpy 0.317793 Eh
Thermal correction to Gibbs Free Energy 0.228984 Eh
Sum of electronic and zero-point Energies -1676.751124 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 -1676.812424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6451 0.8085 -8.2835 8.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9359 -151.2969 -185.8998 13.5725 -10.2854 -6.2002

JOB |

Energies

Energy Value Units
SCF Done: -1677.04140816 Eh

Energy Value Units
HF -1677.0414082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6451 0.8085 -8.2835 8.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9359 -151.2968 -185.8998 13.5725 -10.2854 -6.2002

JOB |

Energies

Energy Value Units
SCF Done: -1677.04140816 Eh

Energy Value Units
HF -1677.0414082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6451 0.8085 -8.2835 8.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9359 -151.2968 -185.8998 13.5725 -10.2854 -6.2002

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.18621824 Eh

Energy Value Units
HF -1677.1862182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7241 0.8595 -8.0648 8.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6856 -150.5355 -184.6659 13.3194 -9.8250 -5.9675

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