GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431197
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: -1677.04248313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5648 -3.6315 -6.8435 8.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0668 -180.5457 -183.7528 6.8794 -5.2655 -0.3504

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Energies

Energy Value Units
SCF Done: -1677.04248313 Eh
Zero-point correction 0.290716 Eh
Thermal correction to Energy 0.317006 Eh
Thermal correction to Enthalpy 0.317950 Eh
Thermal correction to Gibbs Free Energy 0.231102 Eh
Sum of electronic and zero-point Energies -1676.751767 Eh
Sum of electronic and thermal Energies -1676.725477 Eh
Sum of electronic and thermal Enthalpies -1676.724533 Eh
Sum of electronic and thermal Free Energies -1676.811381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5648 -3.6315 -6.8435 8.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0668 -180.5457 -183.7528 6.8794 -5.2655 -0.3504

JOB |

Energies

Energy Value Units
SCF Done: -1677.04248313 Eh

Energy Value Units
HF -1677.0424831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5648 -3.6315 -6.8435 8.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0668 -180.5457 -183.7528 6.8794 -5.2655 -0.3504

JOB |

Energies

Energy Value Units
SCF Done: -1677.04248313 Eh

Energy Value Units
HF -1677.0424831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5648 -3.6315 -6.8435 8.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0668 -180.5457 -183.7528 6.8794 -5.2655 -0.3504

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.18734419 Eh

Energy Value Units
HF -1677.1873442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6957 -3.6312 -6.5939 8.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0220 -179.8218 -182.6436 6.4860 -4.8662 -0.0177

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