GENERAL INFO

Title: 000008032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -1326.18855975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 -0.0699 0.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4003 -78.9576 -85.6976 -16.1952 0.0218 -0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1326.18856221 Eh
Zero-point correction 0.094770 Eh
Thermal correction to Energy 0.108501 Eh
Thermal correction to Enthalpy 0.109445 Eh
Thermal correction to Gibbs Free Energy 0.051638 Eh
Sum of electronic and zero-point Energies -1326.093792 Eh
Sum of electronic and thermal Energies -1326.080062 Eh
Sum of electronic and thermal Enthalpies -1326.079117 Eh
Sum of electronic and thermal Free Energies -1326.136924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0700 0.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5718 -80.7851 -85.6765 -15.4805 -0.0101 0.0023

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