GENERAL INFO

Title: 000017507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11658
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: -1005.43907211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5138 4.4888 0.4985 7.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5020 -60.9027 -84.5793 10.4919 2.2559 5.3363

JOB |

Energies

Energy Value Units
SCF Done: -1005.43913485 Eh
Zero-point correction 0.115669 Eh
Thermal correction to Energy 0.127847 Eh
Thermal correction to Enthalpy 0.128792 Eh
Thermal correction to Gibbs Free Energy 0.077867 Eh
Sum of electronic and zero-point Energies -1005.323466 Eh
Sum of electronic and thermal Energies -1005.311287 Eh
Sum of electronic and thermal Enthalpies -1005.310343 Eh
Sum of electronic and thermal Free Energies -1005.361268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7243 4.2454 -0.0753 7.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7901 -57.5065 -85.6935 -7.3553 1.2692 -0.9959

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