GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431195
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: -1677.04612620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9393 -4.5834 -7.3719 9.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5727 -183.2080 -183.5694 6.6168 -7.1912 0.7278

JOB |

Energies

Energy Value Units
SCF Done: -1677.04612620 Eh
Zero-point correction 0.290008 Eh
Thermal correction to Energy 0.316453 Eh
Thermal correction to Enthalpy 0.317397 Eh
Thermal correction to Gibbs Free Energy 0.229519 Eh
Sum of electronic and zero-point Energies -1676.756119 Eh
Sum of electronic and thermal Energies -1676.729673 Eh
Sum of electronic and thermal Enthalpies -1676.728729 Eh
Sum of electronic and thermal Free Energies -1676.816607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9393 -4.5834 -7.3719 9.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5727 -183.2080 -183.5694 6.6168 -7.1912 0.7278

JOB |

Energies

Energy Value Units
SCF Done: -1677.04612620 Eh

Energy Value Units
HF -1677.0461262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9393 -4.5834 -7.3719 9.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5727 -183.2080 -183.5694 6.6168 -7.1912 0.7278

JOB |

Energies

Energy Value Units
SCF Done: -1677.04612620 Eh

Energy Value Units
HF -1677.0461262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9393 -4.5834 -7.3719 9.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5727 -183.2080 -183.5694 6.6168 -7.1912 0.7278

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.19000184 Eh

Energy Value Units
HF -1677.1900018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0617 -4.5558 -7.1025 9.8398

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5550 -182.3948 -182.4597 6.2878 -6.7582 1.0887

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