GENERAL INFO

Title: sulfosulfuron_CONF241_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227169
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

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Energies

Energy Value Units
SCF Done: -2272.45781039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5289 -6.9308 8.1108 10.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7835 -205.4755 -186.3909 13.2032 -6.4202 -1.7107

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Energies

Energy Value Units
SCF Done: -2272.45781039 Eh
Zero-point correction 0.358871 Eh
Thermal correction to Energy 0.388088 Eh
Thermal correction to Enthalpy 0.389032 Eh
Thermal correction to Gibbs Free Energy 0.297786 Eh
Sum of electronic and zero-point Energies -2272.098939 Eh
Sum of electronic and thermal Energies -2272.069723 Eh
Sum of electronic and thermal Enthalpies -2272.068778 Eh
Sum of electronic and thermal Free Energies -2272.160024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5289 -6.9308 8.1108 10.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7835 -205.4755 -186.3909 13.2032 -6.4202 -1.7107

JOB |

Energies

Energy Value Units
SCF Done: -2272.45781039 Eh

Energy Value Units
HF -2272.4578104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5289 -6.9308 8.1108 10.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7835 -205.4755 -186.3909 13.2032 -6.4202 -1.7107

JOB |

Energies

Energy Value Units
SCF Done: -2272.45781039 Eh

Energy Value Units
HF -2272.4578104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5289 -6.9308 8.1108 10.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7835 -205.4755 -186.3909 13.2032 -6.4202 -1.7107

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2272.66233430 Eh

Energy Value Units
HF -2272.6623343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8414 -6.5960 7.7773 10.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2783 -203.4540 -185.5067 13.0965 -6.2253 -1.8143

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