GENERAL INFO

Title: 000101737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 O 8 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: -1476.53880841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0295 -4.6255 0.5797 5.0844

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0972 -92.7169 -84.2608 9.0518 7.8905 2.6823

JOB |

Energies

Energy Value Units
SCF Done: -1476.53881721 Eh
Zero-point correction 0.098655 Eh
Thermal correction to Energy 0.115913 Eh
Thermal correction to Enthalpy 0.116857 Eh
Thermal correction to Gibbs Free Energy 0.049872 Eh
Sum of electronic and zero-point Energies -1476.440162 Eh
Sum of electronic and thermal Energies -1476.422905 Eh
Sum of electronic and thermal Enthalpies -1476.421960 Eh
Sum of electronic and thermal Free Energies -1476.488945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4708 1.6192 -4.1383 5.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8946 -81.4769 -90.8004 -8.4845 1.8805 1.0605

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