GENERAL INFO

Title: 000095248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1441.67118912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.6722 0.0005 6.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6011 -93.7840 -88.0571 -0.0013 15.3851 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1441.67118801 Eh
Zero-point correction 0.138890 Eh
Thermal correction to Energy 0.152518 Eh
Thermal correction to Enthalpy 0.153463 Eh
Thermal correction to Gibbs Free Energy 0.098581 Eh
Sum of electronic and zero-point Energies -1441.532298 Eh
Sum of electronic and thermal Energies -1441.518670 Eh
Sum of electronic and thermal Enthalpies -1441.517725 Eh
Sum of electronic and thermal Free Energies -1441.572607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.6722 0.0000 6.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1756 -92.9713 -88.4825 -0.0002 15.6739 0.0000

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