GENERAL INFO

Title: iodosulfuron_methyl_Na_CONF137_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248514
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: -1677.04280191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3997 3.5532 -7.0104 7.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4428 -159.2597 -182.8269 -7.0604 7.5697 -5.2041

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Energies

Energy Value Units
SCF Done: -1677.04280191 Eh
Zero-point correction 0.290654 Eh
Thermal correction to Energy 0.317114 Eh
Thermal correction to Enthalpy 0.318058 Eh
Thermal correction to Gibbs Free Energy 0.229832 Eh
Sum of electronic and zero-point Energies -1676.752148 Eh
Sum of electronic and thermal Energies -1676.725688 Eh
Sum of electronic and thermal Enthalpies -1676.724744 Eh
Sum of electronic and thermal Free Energies -1676.812970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3997 3.5532 -7.0104 7.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4428 -159.2597 -182.8269 -7.0604 7.5697 -5.2041

JOB |

Energies

Energy Value Units
SCF Done: -1677.04280191 Eh

Energy Value Units
HF -1677.0428019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3997 3.5532 -7.0104 7.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4428 -159.2597 -182.8269 -7.0604 7.5697 -5.2041

JOB |

Energies

Energy Value Units
SCF Done: -1677.04280191 Eh

Energy Value Units
HF -1677.0428019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3997 3.5532 -7.0104 7.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4428 -159.2597 -182.8269 -7.0604 7.5697 -5.2041

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.18746423 Eh

Energy Value Units
HF -1677.1874642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4962 3.5584 -6.7872 7.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3848 -158.1609 -181.7484 -6.6660 7.4372 -4.9932

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