GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431193
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: -1677.04778348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5632 -3.1854 -6.3532 7.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1743 -191.9672 -177.6255 8.1435 -7.4332 3.2541

JOB |

Energies

Energy Value Units
SCF Done: -1677.04778348 Eh
Zero-point correction 0.290442 Eh
Thermal correction to Energy 0.316796 Eh
Thermal correction to Enthalpy 0.317740 Eh
Thermal correction to Gibbs Free Energy 0.230064 Eh
Sum of electronic and zero-point Energies -1676.757341 Eh
Sum of electronic and thermal Energies -1676.730988 Eh
Sum of electronic and thermal Enthalpies -1676.730043 Eh
Sum of electronic and thermal Free Energies -1676.817720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5632 -3.1854 -6.3532 7.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1743 -191.9672 -177.6255 8.1435 -7.4332 3.2541

JOB |

Energies

Energy Value Units
SCF Done: -1677.04778348 Eh

Energy Value Units
HF -1677.0477835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5632 -3.1853 -6.3532 7.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1743 -191.9672 -177.6255 8.1435 -7.4332 3.2541

JOB |

Energies

Energy Value Units
SCF Done: -1677.04778348 Eh

Energy Value Units
HF -1677.0477835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5632 -3.1853 -6.3532 7.9502

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1743 -191.9672 -177.6255 8.1435 -7.4332 3.2541

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.19146323 Eh

Energy Value Units
HF -1677.1914632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6947 -3.1427 -6.0822 7.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1810 -190.7195 -176.7499 7.5575 -7.2975 3.4904

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