GENERAL INFO

Title: isoprothiolane_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398467
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: -1565.75150857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4017 0.2878 1.9799 5.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5675 -112.3438 -126.4651 -10.7200 -4.0795 2.8628

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Energies

Energy Value Units
SCF Done: -1565.75150857 Eh
Zero-point correction 0.287630 Eh
Thermal correction to Energy 0.307988 Eh
Thermal correction to Enthalpy 0.308932 Eh
Thermal correction to Gibbs Free Energy 0.236641 Eh
Sum of electronic and zero-point Energies -1565.463878 Eh
Sum of electronic and thermal Energies -1565.443521 Eh
Sum of electronic and thermal Enthalpies -1565.442577 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
5.4017 0.2878 1.9799 5.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5675 -112.3438 -126.4651 -10.7200 -4.0795 2.8628

JOB |

Energies

Energy Value Units
SCF Done: -1565.75150857 Eh

Energy Value Units
HF -1565.7515086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4017 0.2878 1.9799 5.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5675 -112.3438 -126.4651 -10.7200 -4.0795 2.8628

JOB |

Energies

Energy Value Units
SCF Done: -1565.75150857 Eh

Energy Value Units
HF -1565.7515086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4017 0.2878 1.9799 5.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5675 -112.3438 -126.4651 -10.7200 -4.0795 2.8628

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1565.81733886 Eh

Energy Value Units
HF -1565.8173389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3369 0.3117 2.0312 5.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8113 -112.2456 -126.0197 -10.5677 -4.0065 2.9586

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