GENERAL INFO

Title: triasulfuron_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430825
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: -2051.84178654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9115 1.9805 -9.4688 10.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0606 -182.1661 -158.4404 15.2851 -15.0030 -5.3603

JOB |

Energies

Energy Value Units
SCF Done: -2051.84178654 Eh
Zero-point correction 0.312003 Eh
Thermal correction to Energy 0.336669 Eh
Thermal correction to Enthalpy 0.337613 Eh
Thermal correction to Gibbs Free Energy 0.256244 Eh
Sum of electronic and zero-point Energies -2051.529784 Eh
Sum of electronic and thermal Energies -2051.505118 Eh
Sum of electronic and thermal Enthalpies -2051.504174 Eh
Sum of electronic and thermal Free Energies -2051.585543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9115 1.9805 -9.4688 10.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0606 -182.1661 -158.4404 15.2851 -15.0030 -5.3602

JOB |

Energies

Energy Value Units
SCF Done: -2051.84178654 Eh

Energy Value Units
HF -2051.8417865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9115 1.9805 -9.4688 10.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0605 -182.1661 -158.4404 15.2851 -15.0031 -5.3603

JOB |

Energies

Energy Value Units
SCF Done: -2051.84178654 Eh

Energy Value Units
HF -2051.8417865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9115 1.9805 -9.4688 10.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0605 -182.1661 -158.4404 15.2851 -15.0031 -5.3603

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2051.98187229 Eh

Energy Value Units
HF -2051.9818723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0887 2.0386 -9.1100 9.8330

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4424 -180.6256 -157.6881 14.8676 -14.6511 -5.1008

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