GENERAL INFO

Title: 000119022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -1404.70197461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0018 -0.2033 0.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7700 -93.4229 -98.8082 -19.5858 -0.1661 0.0509

JOB |

Energies

Energy Value Units
SCF Done: -1404.70197895 Eh
Zero-point correction 0.151276 Eh
Thermal correction to Energy 0.167738 Eh
Thermal correction to Enthalpy 0.168682 Eh
Thermal correction to Gibbs Free Energy 0.103615 Eh
Sum of electronic and zero-point Energies -1404.550703 Eh
Sum of electronic and thermal Energies -1404.534241 Eh
Sum of electronic and thermal Enthalpies -1404.533297 Eh
Sum of electronic and thermal Free Energies -1404.598364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.0000 -0.2033 0.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3516 -94.8418 -98.7658 -19.5478 -0.0173 0.0036

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