GENERAL INFO

Title: 000104549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 6 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: -1082.94644794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1740 0.6950 0.2111 3.2560

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3156 -85.9973 -81.4711 -12.8462 5.2414 3.0459

JOB |

Energies

Energy Value Units
SCF Done: -1082.94643458 Eh
Zero-point correction 0.161547 Eh
Thermal correction to Energy 0.177717 Eh
Thermal correction to Enthalpy 0.178661 Eh
Thermal correction to Gibbs Free Energy 0.113138 Eh
Sum of electronic and zero-point Energies -1082.784887 Eh
Sum of electronic and thermal Energies -1082.768718 Eh
Sum of electronic and thermal Enthalpies -1082.767773 Eh
Sum of electronic and thermal Free Energies -1082.833296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1687 -0.6878 -0.2995 3.2563

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3280 -86.9630 -80.6813 13.1240 -3.6314 2.3912

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