GENERAL INFO

Title: 000088527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 5 S 1
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: -1009.16047025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7794 2.3401 -1.6843 3.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9129 -72.6691 -82.9418 0.2311 -4.0379 -0.6758

JOB |

Energies

Energy Value Units
SCF Done: -1009.16056268 Eh
Zero-point correction 0.181789 Eh
Thermal correction to Energy 0.196141 Eh
Thermal correction to Enthalpy 0.197085 Eh
Thermal correction to Gibbs Free Energy 0.140291 Eh
Sum of electronic and zero-point Energies -1008.978774 Eh
Sum of electronic and thermal Energies -1008.964422 Eh
Sum of electronic and thermal Enthalpies -1008.963477 Eh
Sum of electronic and thermal Free Energies -1009.020271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5973 -2.2060 -2.0152 3.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1205 -72.8899 -82.8877 1.0071 5.3184 1.7825

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