GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431192
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: -1677.04606955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7318 3.4834 -7.4864 8.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1922 -160.0304 -182.8803 6.7653 -8.9179 -5.2720

JOB |

Energies

Energy Value Units
SCF Done: -1677.04606955 Eh
Zero-point correction 0.290122 Eh
Thermal correction to Energy 0.316633 Eh
Thermal correction to Enthalpy 0.317577 Eh
Thermal correction to Gibbs Free Energy 0.229207 Eh
Sum of electronic and zero-point Energies -1676.755948 Eh
Sum of electronic and thermal Energies -1676.729436 Eh
Sum of electronic and thermal Enthalpies -1676.728492 Eh
Sum of electronic and thermal Free Energies -1676.816862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7318 3.4834 -7.4864 8.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1922 -160.0304 -182.8803 6.7653 -8.9179 -5.2720

JOB |

Energies

Energy Value Units
SCF Done: -1677.04606955 Eh

Energy Value Units
HF -1677.0460696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7318 3.4834 -7.4864 8.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1922 -160.0304 -182.8803 6.7653 -8.9179 -5.2720

JOB |

Energies

Energy Value Units
SCF Done: -1677.04606955 Eh

Energy Value Units
HF -1677.0460696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7318 3.4834 -7.4864 8.2896

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1922 -160.0304 -182.8803 6.7653 -8.9179 -5.2720

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.18979257 Eh

Energy Value Units
HF -1677.1897926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8210 3.5243 -7.2434 8.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1372 -158.8175 -181.7736 6.3659 -8.8158 -5.0693

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