GENERAL INFO

Title: sulfosulfuron_CONF228_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227175
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: -2272.45895450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9427 -2.8529 0.7471 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8131 -168.2644 -215.7594 0.2609 -1.3773 19.6392

JOB |

Energies

Energy Value Units
SCF Done: -2272.45895450 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 0.297673 Eh
Sum of electronic and zero-point Energies -2272.100173 Eh
Sum of electronic and thermal Energies -2272.070950 Eh
Sum of electronic and thermal Enthalpies -2272.070006 Eh
Sum of electronic and thermal Free Energies -2272.161281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9427 -2.8529 0.7471 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8131 -168.2644 -215.7594 0.2609 -1.3773 19.6392

JOB |

Energies

Energy Value Units
SCF Done: -2272.45895450 Eh

Energy Value Units
HF -2272.4589545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9427 -2.8529 0.7471 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8131 -168.2644 -215.7594 0.2609 -1.3773 19.6392

JOB |

Energies

Energy Value Units
SCF Done: -2272.45895450 Eh

Energy Value Units
HF -2272.4589545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9427 -2.8529 0.7471 3.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8131 -168.2644 -215.7594 0.2609 -1.3773 19.6392

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2272.66311374 Eh

Energy Value Units
HF -2272.6631137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5498 -2.6809 0.7354 3.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4920 -167.6820 -213.6750 0.7873 -1.4074 19.0360

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