GENERAL INFO

Title: 000187488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1197.15839840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6018 4.0768 0.5580 5.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9051 -98.9535 -105.9942 12.9555 16.2045 -4.6412

JOB |

Energies

Energy Value Units
SCF Done: -1197.15838156 Eh
Zero-point correction 0.179809 Eh
Thermal correction to Energy 0.196477 Eh
Thermal correction to Enthalpy 0.197422 Eh
Thermal correction to Gibbs Free Energy 0.131178 Eh
Sum of electronic and zero-point Energies -1196.978572 Eh
Sum of electronic and thermal Energies -1196.961904 Eh
Sum of electronic and thermal Enthalpies -1196.960960 Eh
Sum of electronic and thermal Free Energies -1197.027204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8712 3.8606 -0.1311 5.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9099 -96.4333 -104.5411 -11.5320 14.9404 3.6674

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