GENERAL INFO

Title: 000151149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 9 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: -1309.57908372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1776 0.6554 -3.7892 9.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9749 -106.9415 -102.4040 6.2889 7.6660 1.6876

JOB |

Energies

Energy Value Units
SCF Done: -1309.57908836 Eh
Zero-point correction 0.197778 Eh
Thermal correction to Energy 0.215486 Eh
Thermal correction to Enthalpy 0.216430 Eh
Thermal correction to Gibbs Free Energy 0.150502 Eh
Sum of electronic and zero-point Energies -1309.381310 Eh
Sum of electronic and thermal Energies -1309.363603 Eh
Sum of electronic and thermal Enthalpies -1309.362659 Eh
Sum of electronic and thermal Free Energies -1309.428587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6534 2.4943 0.7512 9.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5060 -99.3389 -107.8708 -1.1676 5.6648 -1.7779

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