GENERAL INFO

Title: 000015814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 2 S 6
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: -2772.46482811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9208 0.8392 -0.1531 4.0125

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4900 -138.0597 -133.0385 -27.8075 14.1258 2.6692

JOB |

Energies

Energy Value Units
SCF Done: -2772.46480336 Eh
Zero-point correction 0.155819 Eh
Thermal correction to Energy 0.176024 Eh
Thermal correction to Enthalpy 0.176968 Eh
Thermal correction to Gibbs Free Energy 0.100411 Eh
Sum of electronic and zero-point Energies -2772.308984 Eh
Sum of electronic and thermal Energies -2772.288779 Eh
Sum of electronic and thermal Enthalpies -2772.287835 Eh
Sum of electronic and thermal Free Energies -2772.364392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9967 -0.0596 -0.3418 4.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1017 -124.7236 -131.2997 29.8415 4.3782 1.1614

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