GENERAL INFO

Title: 000082622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52204
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: -1478.40537532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6782 -0.0001 0.0014 7.6782

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7819 -115.4740 -104.2248 -0.0092 0.0003 0.6517

JOB |

Energies

Energy Value Units
SCF Done: -1478.40541410 Eh
Zero-point correction 0.118987 Eh
Thermal correction to Energy 0.133007 Eh
Thermal correction to Enthalpy 0.133951 Eh
Thermal correction to Gibbs Free Energy 0.078978 Eh
Sum of electronic and zero-point Energies -1478.286427 Eh
Sum of electronic and thermal Energies -1478.272407 Eh
Sum of electronic and thermal Enthalpies -1478.271463 Eh
Sum of electronic and thermal Free Energies -1478.326436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 7.6783 0.0011 7.6783

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3957 -83.2442 -104.3027 0.0032 1.1382 -0.0014

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