GENERAL INFO

Title: 000152512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 O 6 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: -1443.94801833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1693 -5.6473 1.1542 6.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6192 -101.9592 -104.6321 3.2752 -2.9095 -0.6774

JOB |

Energies

Energy Value Units
SCF Done: -1443.94804067 Eh
Zero-point correction 0.179232 Eh
Thermal correction to Energy 0.196292 Eh
Thermal correction to Enthalpy 0.197236 Eh
Thermal correction to Gibbs Free Energy 0.131663 Eh
Sum of electronic and zero-point Energies -1443.768809 Eh
Sum of electronic and thermal Energies -1443.751749 Eh
Sum of electronic and thermal Enthalpies -1443.750804 Eh
Sum of electronic and thermal Free Energies -1443.816378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0032 5.7181 -1.1048 6.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1956 -102.0516 -104.2985 -1.9045 3.3639 -1.0419

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