GENERAL INFO

Title: 000109503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -969.546742839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6705 0.9151 2.0614 7.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9155 -74.6038 -80.8688 4.0525 8.5348 0.7146

JOB |

Energies

Energy Value Units
SCF Done: -969.546742239 Eh
Zero-point correction 0.137881 Eh
Thermal correction to Energy 0.151301 Eh
Thermal correction to Enthalpy 0.152245 Eh
Thermal correction to Gibbs Free Energy 0.095434 Eh
Sum of electronic and zero-point Energies -969.408861 Eh
Sum of electronic and thermal Energies -969.395441 Eh
Sum of electronic and thermal Enthalpies -969.394497 Eh
Sum of electronic and thermal Free Energies -969.451308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7451 1.1588 1.6573 7.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9027 -74.5454 -79.8670 3.6715 7.0838 0.6288

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