GENERAL INFO

Title: 000234150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12O6S2
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: -1443.93473073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.2620 0.0001 6.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3528 -101.4091 -104.4617 0.0004 -2.0266 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1443.93473796 Eh
Zero-point correction 0.178902 Eh
Thermal correction to Energy 0.197184 Eh
Thermal correction to Enthalpy 0.198128 Eh
Thermal correction to Gibbs Free Energy 0.128626 Eh
Sum of electronic and zero-point Energies -1443.755836 Eh
Sum of electronic and thermal Energies -1443.737554 Eh
Sum of electronic and thermal Enthalpies -1443.736610 Eh
Sum of electronic and thermal Free Energies -1443.806112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.2620 -0.0001 6.2620

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3152 -100.3435 -104.5001 0.0001 -1.7280 0.0001

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