GENERAL INFO

Title: iodosulfuron_methyl_Na_CONF180_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248507
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1677.04778908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6242 -3.1914 -6.2387 7.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3113 -191.7794 -177.9884 -8.6702 8.0799 2.8932

JOB |

Energies

Energy Value Units
SCF Done: -1677.04778908 Eh
Zero-point correction 0.290458 Eh
Thermal correction to Energy 0.316798 Eh
Thermal correction to Enthalpy 0.317742 Eh
Thermal correction to Gibbs Free Energy 0.230247 Eh
Sum of electronic and zero-point Energies -1676.757331 Eh
Sum of electronic and thermal Energies -1676.730991 Eh
Sum of electronic and thermal Enthalpies -1676.730047 Eh
Sum of electronic and thermal Free Energies -1676.817543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6242 -3.1914 -6.2387 7.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3113 -191.7794 -177.9884 -8.6702 8.0799 2.8932

JOB |

Energies

Energy Value Units
SCF Done: -1677.04778908 Eh

Energy Value Units
HF -1677.0477891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6242 -3.1914 -6.2387 7.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3113 -191.7794 -177.9884 -8.6702 8.0799 2.8932

JOB |

Energies

Energy Value Units
SCF Done: -1677.04778908 Eh

Energy Value Units
HF -1677.0477891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6242 -3.1914 -6.2387 7.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3113 -191.7794 -177.9884 -8.6702 8.0799 2.8932

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.19145844 Eh

Energy Value Units
HF -1677.1914584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7500 -3.1496 -5.9758 7.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3889 -190.5469 -177.0787 -8.0568 7.8989 3.1515

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