GENERAL INFO

Title: flazasulfuron_CONF136_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431415
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H12F3N5O5S
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: -1850.67689337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6348 -1.4101 10.5777 12.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5608 -161.0793 -160.2734 -2.3777 -26.1685 -17.6013

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Energies

Energy Value Units
SCF Done: -1850.67689337 Eh
Zero-point correction 0.267421 Eh
Thermal correction to Energy 0.291365 Eh
Thermal correction to Enthalpy 0.292309 Eh
Thermal correction to Gibbs Free Energy 0.211775 Eh
Sum of electronic and zero-point Energies -1850.409473 Eh
Sum of electronic and thermal Energies -1850.385529 Eh
Sum of electronic and thermal Enthalpies -1850.384584 Eh
Sum of electronic and thermal Free Energies -1850.465119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6348 -1.4101 10.5777 12.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5608 -161.0793 -160.2734 -2.3777 -26.1685 -17.6013

JOB |

Energies

Energy Value Units
SCF Done: -1850.67689337 Eh

Energy Value Units
HF -1850.6768934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6348 -1.4101 10.5777 12.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5608 -161.0793 -160.2734 -2.3777 -26.1685 -17.6013

JOB |

Energies

Energy Value Units
SCF Done: -1850.67689337 Eh

Energy Value Units
HF -1850.6768934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6348 -1.4101 10.5777 12.0676

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5608 -161.0793 -160.2734 -2.3777 -26.1685 -17.6013

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1850.82987265 Eh

Energy Value Units
HF -1850.8298727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6466 -1.1018 10.2900 11.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7364 -159.7872 -159.1977 -1.9024 -24.8916 -17.0812

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