GENERAL INFO

Title: 000161220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -1005.43878978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6246 -1.6095 2.4164 9.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2703 -72.2562 -81.0696 10.4042 8.8391 2.4174

JOB |

Energies

Energy Value Units
SCF Done: -1005.43881098 Eh
Zero-point correction 0.114377 Eh
Thermal correction to Energy 0.127113 Eh
Thermal correction to Enthalpy 0.128057 Eh
Thermal correction to Gibbs Free Energy 0.073568 Eh
Sum of electronic and zero-point Energies -1005.324434 Eh
Sum of electronic and thermal Energies -1005.311698 Eh
Sum of electronic and thermal Enthalpies -1005.310754 Eh
Sum of electronic and thermal Free Energies -1005.365243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7810 1.7362 1.6424 9.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6497 -73.3352 -78.8205 9.9846 -8.5809 -3.7015

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