GENERAL INFO

Title: triasulfuron_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430824
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H16ClN5O5S
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: -2051.84188596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0312 7.3869 -4.3980 8.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7095 -158.4541 -167.4736 27.9378 -11.9329 2.1933

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Energies

Energy Value Units
SCF Done: -2051.84188596 Eh
Zero-point correction 0.310972 Eh
Thermal correction to Energy 0.335151 Eh
Thermal correction to Enthalpy 0.336095 Eh
Thermal correction to Gibbs Free Energy 0.255233 Eh
Sum of electronic and zero-point Energies -2051.530914 Eh
Sum of electronic and thermal Energies -2051.506735 Eh
Sum of electronic and thermal Enthalpies -2051.505791 Eh
Sum of electronic and thermal Free Energies -2051.586653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0312 7.3869 -4.3980 8.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7095 -158.4541 -167.4736 27.9378 -11.9329 2.1933

JOB |

Energies

Energy Value Units
SCF Done: -2051.84188596 Eh

Energy Value Units
HF -2051.841886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0312 7.3869 -4.3980 8.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7095 -158.4541 -167.4736 27.9378 -11.9329 2.1933

JOB |

Energies

Energy Value Units
SCF Done: -2051.84188596 Eh

Energy Value Units
HF -2051.841886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0312 7.3869 -4.3980 8.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7095 -158.4541 -167.4736 27.9378 -11.9329 2.1933

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.98213677 Eh

Energy Value Units
HF -2051.9821368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7412 7.3138 -4.1606 8.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0945 -157.6085 -166.3792 27.1374 -11.6496 2.2881

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