GENERAL INFO

Title: 000161709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 O 6 S 2
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: -1478.40058483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0007 -2.9042 2.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8117 -97.7936 -100.1589 -0.1292 -0.0002 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1478.40056538 Eh
Zero-point correction 0.117927 Eh
Thermal correction to Energy 0.133464 Eh
Thermal correction to Enthalpy 0.134408 Eh
Thermal correction to Gibbs Free Energy 0.073807 Eh
Sum of electronic and zero-point Energies -1478.282638 Eh
Sum of electronic and thermal Energies -1478.267101 Eh
Sum of electronic and thermal Enthalpies -1478.266157 Eh
Sum of electronic and thermal Free Energies -1478.326758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.9043 2.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8074 -97.7989 -100.3941 -0.2535 0.0000 0.0002

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