GENERAL INFO

Title: tritosulfuron_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430763
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H9F6N5O4S
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: -2073.26632382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6389 -0.9529 4.3955 6.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9461 -174.9694 -171.5480 -6.5711 32.6563 -8.7671

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Energies

Energy Value Units
SCF Done: -2073.26632382 Eh
Zero-point correction 0.240158 Eh
Thermal correction to Energy 0.265733 Eh
Thermal correction to Enthalpy 0.266677 Eh
Thermal correction to Gibbs Free Energy 0.181768 Eh
Sum of electronic and zero-point Energies -2073.026165 Eh
Sum of electronic and thermal Energies -2073.000591 Eh
Sum of electronic and thermal Enthalpies -2072.999646 Eh
Sum of electronic and thermal Free Energies -2073.084556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6389 -0.9529 4.3955 6.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9461 -174.9694 -171.5480 -6.5711 32.6563 -8.7671

JOB |

Energies

Energy Value Units
SCF Done: -2073.26632382 Eh

Energy Value Units
HF -2073.2663238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6389 -0.9529 4.3955 6.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9461 -174.9694 -171.5480 -6.5711 32.6563 -8.7671

JOB |

Energies

Energy Value Units
SCF Done: -2073.26632382 Eh

Energy Value Units
HF -2073.2663238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6389 -0.9529 4.3955 6.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9461 -174.9694 -171.5480 -6.5711 32.6563 -8.7671

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2073.43313535 Eh

Energy Value Units
HF -2073.4331354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3121 -0.7412 4.2126 6.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3159 -173.2440 -170.1769 -6.4320 31.7097 -8.6042

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