GENERAL INFO

Title: 000074543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1007.83356555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3797 -0.3759 -2.6225 2.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1532 -80.7860 -81.6166 -8.1788 -2.4091 4.8078

JOB |

Energies

Energy Value Units
SCF Done: -1007.83355923 Eh
Zero-point correction 0.158262 Eh
Thermal correction to Energy 0.172978 Eh
Thermal correction to Enthalpy 0.173922 Eh
Thermal correction to Gibbs Free Energy 0.114504 Eh
Sum of electronic and zero-point Energies -1007.675298 Eh
Sum of electronic and thermal Energies -1007.660581 Eh
Sum of electronic and thermal Enthalpies -1007.659637 Eh
Sum of electronic and thermal Free Energies -1007.719055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4112 -0.5397 -2.5891 2.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2621 -80.2672 -82.3418 -8.1565 -1.0239 4.6001

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