GENERAL INFO

Title: 000248367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O6S2
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: -1441.54086959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -4.9680 4.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3118 -94.2602 -90.4963 -1.9635 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1441.54088431 Eh
Zero-point correction 0.137991 Eh
Thermal correction to Energy 0.151764 Eh
Thermal correction to Enthalpy 0.152708 Eh
Thermal correction to Gibbs Free Energy 0.096867 Eh
Sum of electronic and zero-point Energies -1441.402893 Eh
Sum of electronic and thermal Energies -1441.389121 Eh
Sum of electronic and thermal Enthalpies -1441.388176 Eh
Sum of electronic and thermal Free Energies -1441.444018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 4.9679 4.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2239 -94.3478 -90.4146 2.7296 0.0003 0.0000

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