GENERAL INFO

Title: 000076196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 O 4 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: -1409.38262660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 3.7229 0.0092 3.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9591 -103.2056 -105.5142 0.0359 -16.5373 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1409.38262658 Eh
Zero-point correction 0.215815 Eh
Thermal correction to Energy 0.233806 Eh
Thermal correction to Enthalpy 0.234750 Eh
Thermal correction to Gibbs Free Energy 0.162600 Eh
Sum of electronic and zero-point Energies -1409.166811 Eh
Sum of electronic and thermal Energies -1409.148820 Eh
Sum of electronic and thermal Enthalpies -1409.147876 Eh
Sum of electronic and thermal Free Energies -1409.220027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -3.7229 -0.0021 3.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8863 -101.5094 -105.5870 -0.0133 16.5007 0.0034

Report data Creative Commons License
This HTML file Creative Commons License