GENERAL INFO

Title: 000066923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 2 S 4
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: -2055.00020668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0321 -1.7814 -1.0566 2.9016

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9275 -119.0631 -112.0463 -1.8936 -23.4395 0.4043

JOB |

Energies

Energy Value Units
SCF Done: -2055.00010842 Eh
Zero-point correction 0.207792 Eh
Thermal correction to Energy 0.227006 Eh
Thermal correction to Enthalpy 0.227951 Eh
Thermal correction to Gibbs Free Energy 0.156833 Eh
Sum of electronic and zero-point Energies -2054.792317 Eh
Sum of electronic and thermal Energies -2054.773102 Eh
Sum of electronic and thermal Enthalpies -2054.772158 Eh
Sum of electronic and thermal Free Energies -2054.843275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5991 -1.2097 2.0967 2.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2213 -122.4360 -116.6489 -13.5570 2.3091 0.0578

Report data Creative Commons License
This HTML file Creative Commons License