GENERAL INFO

Title: iodosulfuron_methyl_Na_CONF135_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248515
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: -1677.04280252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3969 3.5456 -7.0023 7.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4747 -159.1832 -182.8558 7.1185 -7.6193 -5.2049

JOB |

Energies

Energy Value Units
SCF Done: -1677.04280252 Eh
Zero-point correction 0.290664 Eh
Thermal correction to Energy 0.317114 Eh
Thermal correction to Enthalpy 0.318058 Eh
Thermal correction to Gibbs Free Energy 0.229948 Eh
Sum of electronic and zero-point Energies -1676.752139 Eh
Sum of electronic and thermal Energies -1676.725689 Eh
Sum of electronic and thermal Enthalpies -1676.724745 Eh
Sum of electronic and thermal Free Energies -1676.812855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3969 3.5456 -7.0023 7.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4747 -159.1832 -182.8558 7.1185 -7.6193 -5.2049

JOB |

Energies

Energy Value Units
SCF Done: -1677.04280252 Eh

Energy Value Units
HF -1677.0428025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3969 3.5456 -7.0023 7.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4747 -159.1832 -182.8558 7.1185 -7.6193 -5.2049

JOB |

Energies

Energy Value Units
SCF Done: -1677.04280252 Eh

Energy Value Units
HF -1677.0428025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3969 3.5456 -7.0023 7.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4747 -159.1832 -182.8558 7.1185 -7.6193 -5.2049

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.18746828 Eh

Energy Value Units
HF -1677.1874683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4948 3.5522 -6.7796 7.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4022 -158.0908 -181.7748 6.7188 -7.4821 -4.9942

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