GENERAL INFO

Title: sulfosulfuron_CONF243_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227168
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H18N6O7S2
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: -2272.45781043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5299 -6.9289 8.1139 10.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7904 -205.4681 -186.4000 13.2063 -6.4190 -1.7052

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Energies

Energy Value Units
SCF Done: -2272.45781043 Eh
Zero-point correction 0.358868 Eh
Thermal correction to Energy 0.388086 Eh
Thermal correction to Enthalpy 0.389030 Eh
Thermal correction to Gibbs Free Energy 0.297784 Eh
Sum of electronic and zero-point Energies -2272.098942 Eh
Sum of electronic and thermal Energies -2272.069725 Eh
Sum of electronic and thermal Enthalpies -2272.068781 Eh
Sum of electronic and thermal Free Energies -2272.160026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5299 -6.9289 8.1139 10.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7904 -205.4681 -186.4000 13.2063 -6.4190 -1.7052

JOB |

Energies

Energy Value Units
SCF Done: -2272.45781043 Eh

Energy Value Units
HF -2272.4578104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5299 -6.9289 8.1139 10.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7904 -205.4681 -186.4000 13.2063 -6.4190 -1.7052

JOB |

Energies

Energy Value Units
SCF Done: -2272.45781043 Eh

Energy Value Units
HF -2272.4578104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5299 -6.9289 8.1139 10.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7904 -205.4681 -186.4000 13.2063 -6.4190 -1.7052

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2272.66233242 Eh

Energy Value Units
HF -2272.6623324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8424 -6.5942 7.7802 10.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2847 -203.4471 -185.5152 13.0995 -6.2244 -1.8091

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