GENERAL INFO

Title: 000011278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 4 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: -1083.72596746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5019 7.4462 -0.1469 8.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1630 -82.6893 -105.0348 18.5157 0.3875 2.9754

JOB |

Energies

Energy Value Units
SCF Done: -1083.72606727 Eh
Zero-point correction 0.158784 Eh
Thermal correction to Energy 0.172206 Eh
Thermal correction to Enthalpy 0.173150 Eh
Thermal correction to Gibbs Free Energy 0.119218 Eh
Sum of electronic and zero-point Energies -1083.567283 Eh
Sum of electronic and thermal Energies -1083.553861 Eh
Sum of electronic and thermal Enthalpies -1083.552917 Eh
Sum of electronic and thermal Free Energies -1083.606849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1702 6.9998 -0.0188 8.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2686 -78.0020 -105.0528 14.9294 -1.1209 -0.3274

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