GENERAL INFO

Title: 000109288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 8 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: -1594.38580932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0668 5.2147 0.6600 5.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8281 -122.9794 -99.0551 -0.4863 6.0472 -3.0165

JOB |

Energies

Energy Value Units
SCF Done: -1594.38575844 Eh
Zero-point correction 0.180972 Eh
Thermal correction to Energy 0.203926 Eh
Thermal correction to Enthalpy 0.204870 Eh
Thermal correction to Gibbs Free Energy 0.119747 Eh
Sum of electronic and zero-point Energies -1594.204787 Eh
Sum of electronic and thermal Energies -1594.181832 Eh
Sum of electronic and thermal Enthalpies -1594.180888 Eh
Sum of electronic and thermal Free Energies -1594.266011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0094 -5.2569 0.0178 5.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6253 -113.1357 -97.8783 0.0938 -5.3608 0.1271

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