GENERAL INFO

Title: sulfosulfuron_CONF239_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227171
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: -2272.45895434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9457 -2.8500 0.7490 3.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7931 -168.2682 -215.7651 -0.2661 1.3930 19.6320

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Energies

Energy Value Units
SCF Done: -2272.45895434 Eh
Zero-point correction 0.358782 Eh
Thermal correction to Energy 0.388004 Eh
Thermal correction to Enthalpy 0.388948 Eh
Thermal correction to Gibbs Free Energy 0.297674 Eh
Sum of electronic and zero-point Energies -2272.100172 Eh
Sum of electronic and thermal Energies -2272.070951 Eh
Sum of electronic and thermal Enthalpies -2272.070006 Eh
Sum of electronic and thermal Free Energies -2272.161280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9457 -2.8500 0.7490 3.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7931 -168.2682 -215.7651 -0.2661 1.3930 19.6320

JOB |

Energies

Energy Value Units
SCF Done: -2272.45895434 Eh

Energy Value Units
HF -2272.4589543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9457 -2.8500 0.7490 3.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7931 -168.2682 -215.7651 -0.2661 1.3930 19.6320

JOB |

Energies

Energy Value Units
SCF Done: -2272.45895434 Eh

Energy Value Units
HF -2272.4589543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9457 -2.8500 0.7490 3.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7931 -168.2682 -215.7651 -0.2661 1.3930 19.6320

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2272.66311323 Eh

Energy Value Units
HF -2272.6631132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5528 -2.6781 0.7372 3.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4717 -167.6856 -213.6806 -0.7923 1.4222 19.0292

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