GENERAL INFO

Title: isoprothiolane_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398470
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H18O4S2
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: -1565.75150859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4021 0.2877 -1.9793 5.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5686 -112.3426 -126.4656 -10.7205 4.0776 -2.8650

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Energies

Energy Value Units
SCF Done: -1565.75150859 Eh
Zero-point correction 0.287631 Eh
Thermal correction to Energy 0.307988 Eh
Thermal correction to Enthalpy 0.308932 Eh
Thermal correction to Gibbs Free Energy 0.236640 Eh
Sum of electronic and zero-point Energies -1565.463878 Eh
Sum of electronic and thermal Energies -1565.443520 Eh
Sum of electronic and thermal Enthalpies -1565.442576 Eh
Sum of electronic and thermal Free Energies -1565.514868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4021 0.2877 -1.9793 5.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5687 -112.3426 -126.4656 -10.7205 4.0776 -2.8650

JOB |

Energies

Energy Value Units
SCF Done: -1565.75150859 Eh

Energy Value Units
HF -1565.7515086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4021 0.2877 -1.9793 5.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5687 -112.3426 -126.4656 -10.7205 4.0776 -2.8650

JOB |

Energies

Energy Value Units
SCF Done: -1565.75150859 Eh

Energy Value Units
HF -1565.7515086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4021 0.2877 -1.9793 5.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5687 -112.3426 -126.4656 -10.7205 4.0776 -2.8650

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1565.81733929 Eh

Energy Value Units
HF -1565.8173393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3373 0.3116 -2.0306 5.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8124 -112.2444 -126.0201 -10.5682 4.0046 -2.9608

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