GENERAL INFO

Title: 000088167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 2 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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

JOB |

Energies

Energy Value Units
SCF Done: -1722.89275637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2251 -5.1512 -2.3875 5.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5119 -166.5659 -155.7655 -5.3873 12.0916 -1.1030

JOB |

Energies

Energy Value Units
SCF Done: -1722.89271409 Eh
Zero-point correction 0.407110 Eh
Thermal correction to Energy 0.433934 Eh
Thermal correction to Enthalpy 0.434878 Eh
Thermal correction to Gibbs Free Energy 0.348374 Eh
Sum of electronic and zero-point Energies -1722.485604 Eh
Sum of electronic and thermal Energies -1722.458780 Eh
Sum of electronic and thermal Enthalpies -1722.457836 Eh
Sum of electronic and thermal Free Energies -1722.544340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0235 5.1422 2.4999 5.8085

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6387 -164.7135 -156.5510 3.6288 -10.8388 0.7476

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