GENERAL INFO

Title: 000094374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 O 5 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: -1405.53674691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 11.5248 -0.4443 11.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4837 -91.7433 -109.5792 0.0250 0.8307 -0.5769

JOB |

Energies

Energy Value Units
SCF Done: -1405.53674797 Eh
Zero-point correction 0.152820 Eh
Thermal correction to Energy 0.167122 Eh
Thermal correction to Enthalpy 0.168066 Eh
Thermal correction to Gibbs Free Energy 0.110208 Eh
Sum of electronic and zero-point Energies -1405.383928 Eh
Sum of electronic and thermal Energies -1405.369626 Eh
Sum of electronic and thermal Enthalpies -1405.368682 Eh
Sum of electronic and thermal Free Energies -1405.426540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 11.5334 -0.0039 11.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4929 -90.5408 -109.5881 0.0006 1.0911 -0.0672

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