GENERAL INFO

Title: 000079798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 6 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: -2279.16370517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5364 0.3009 0.6012 2.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1104 -131.9220 -115.9898 5.6433 -7.9275 3.0002

JOB |

Energies

Energy Value Units
SCF Done: -2279.16366244 Eh
Zero-point correction 0.207737 Eh
Thermal correction to Energy 0.230037 Eh
Thermal correction to Enthalpy 0.230981 Eh
Thermal correction to Gibbs Free Energy 0.148806 Eh
Sum of electronic and zero-point Energies -2278.955925 Eh
Sum of electronic and thermal Energies -2278.933626 Eh
Sum of electronic and thermal Enthalpies -2278.932682 Eh
Sum of electronic and thermal Free Energies -2279.014857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5134 0.7517 -0.0724 2.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0903 -117.5483 -130.0759 1.0938 -8.6733 -6.1804

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