GENERAL INFO

Title: iodosulfuron-methyl-Na_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431198
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: -1677.04140816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6453 0.8084 -8.2831 8.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9358 -151.2949 -185.9026 13.5741 -10.2882 -6.1993

JOB |

Energies

Energy Value Units
SCF Done: -1677.04140816 Eh
Zero-point correction 0.290284 Eh
Thermal correction to Energy 0.316850 Eh
Thermal correction to Enthalpy 0.317794 Eh
Thermal correction to Gibbs Free Energy 0.228981 Eh
Sum of electronic and zero-point Energies -1676.751124 Eh
Sum of electronic and thermal Energies -1676.724558 Eh
Sum of electronic and thermal Enthalpies -1676.723614 Eh
Sum of electronic and thermal Free Energies -1676.812427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6453 0.8084 -8.2831 8.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9358 -151.2949 -185.9026 13.5741 -10.2882 -6.1993

JOB |

Energies

Energy Value Units
SCF Done: -1677.04140816 Eh

Energy Value Units
HF -1677.0414082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6453 0.8084 -8.2831 8.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9358 -151.2949 -185.9026 13.5741 -10.2882 -6.1993

JOB |

Energies

Energy Value Units
SCF Done: -1677.04140816 Eh

Energy Value Units
HF -1677.0414082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6453 0.8084 -8.2831 8.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9358 -151.2949 -185.9026 13.5741 -10.2882 -6.1993

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1677.18621893 Eh

Energy Value Units
HF -1677.1862189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7243 0.8594 -8.0644 8.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6856 -150.5337 -184.6686 13.3210 -9.8276 -5.9666

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