GENERAL INFO

Title: 000016055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1481.96983696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.1484 -0.0003 4.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2580 -91.7078 -102.7524 0.0011 25.4255 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1481.96984819 Eh
Zero-point correction 0.183465 Eh
Thermal correction to Energy 0.202372 Eh
Thermal correction to Enthalpy 0.203316 Eh
Thermal correction to Gibbs Free Energy 0.131515 Eh
Sum of electronic and zero-point Energies -1481.786383 Eh
Sum of electronic and thermal Energies -1481.767476 Eh
Sum of electronic and thermal Enthalpies -1481.766532 Eh
Sum of electronic and thermal Free Energies -1481.838334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.1484 0.0000 4.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4709 -92.2296 -101.5390 -0.0001 24.9504 0.0002

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