GENERAL INFO

Title: isoprothiolane_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398469
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: -1565.75173078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4510 1.9777 2.5096 5.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2235 -116.9597 -128.6915 -4.0010 -3.4390 2.4973

JOB |

Energies

Energy Value Units
SCF Done: -1565.75173078 Eh
Zero-point correction 0.287644 Eh
Thermal correction to Energy 0.308061 Eh
Thermal correction to Enthalpy 0.309005 Eh
Thermal correction to Gibbs Free Energy 0.236632 Eh
Sum of electronic and zero-point Energies -1565.464087 Eh
Sum of electronic and thermal Energies -1565.443670 Eh
Sum of electronic and thermal Enthalpies -1565.442725 Eh
Sum of electronic and thermal Free Energies -1565.515098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4510 1.9777 2.5096 5.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2235 -116.9597 -128.6915 -4.0010 -3.4390 2.4973

JOB |

Energies

Energy Value Units
SCF Done: -1565.75173078 Eh

Energy Value Units
HF -1565.7517308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4510 1.9777 2.5096 5.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2235 -116.9597 -128.6915 -4.0010 -3.4390 2.4973

JOB |

Energies

Energy Value Units
SCF Done: -1565.75173078 Eh

Energy Value Units
HF -1565.7517308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4510 1.9777 2.5096 5.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2235 -116.9597 -128.6915 -4.0010 -3.4390 2.4973

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1565.81751912 Eh

Energy Value Units
HF -1565.8175191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3986 1.9812 2.5277 5.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6010 -116.7813 -128.2186 -3.9102 -3.3556 2.5911

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