GENERAL INFO

Title: tritosulfuron_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430767
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: -2073.26632378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6392 -0.9526 4.3965 6.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9516 -174.9726 -171.5460 6.5654 -32.6552 -8.7667

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Energies

Energy Value Units
SCF Done: -2073.26632378 Eh
Zero-point correction 0.240159 Eh
Thermal correction to Energy 0.265733 Eh
Thermal correction to Enthalpy 0.266677 Eh
Thermal correction to Gibbs Free Energy 0.181784 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 -2073.084540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6392 -0.9526 4.3965 6.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9516 -174.9726 -171.5460 6.5654 -32.6552 -8.7667

JOB |

Energies

Energy Value Units
SCF Done: -2073.26632378 Eh

Energy Value Units
HF -2073.2663238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6392 -0.9526 4.3965 6.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9516 -174.9726 -171.5460 6.5654 -32.6552 -8.7667

JOB |

Energies

Energy Value Units
SCF Done: -2073.26632378 Eh

Energy Value Units
HF -2073.2663238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6392 -0.9526 4.3965 6.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9516 -174.9726 -171.5460 6.5654 -32.6552 -8.7667

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2073.43313642 Eh

Energy Value Units
HF -2073.4331364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3124 -0.7409 4.2136 6.0746

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3212 -173.2471 -170.1750 6.4265 -31.7086 -8.6039

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