GENERAL INFO

Title: 000103658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83559
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: -1008.98669123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5832 3.2117 -1.8135 4.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7927 -82.6052 -87.0493 -0.5737 4.2319 -2.3289

JOB |

Energies

Energy Value Units
SCF Done: -1008.98665819 Eh
Zero-point correction 0.180132 Eh
Thermal correction to Energy 0.194579 Eh
Thermal correction to Enthalpy 0.195524 Eh
Thermal correction to Gibbs Free Energy 0.137264 Eh
Sum of electronic and zero-point Energies -1008.806526 Eh
Sum of electronic and thermal Energies -1008.792079 Eh
Sum of electronic and thermal Enthalpies -1008.791135 Eh
Sum of electronic and thermal Free Energies -1008.849394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5668 -0.3947 -3.6744 4.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3095 -87.3940 -82.1999 4.6409 0.8756 0.6128

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