GENERAL INFO

Title: 000094515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -1443.94214051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9821 -3.0815 4.5973 5.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4362 -111.2963 -100.9992 8.8366 -1.0252 0.2010

JOB |

Energies

Energy Value Units
SCF Done: -1443.94210409 Eh
Zero-point correction 0.179734 Eh
Thermal correction to Energy 0.196400 Eh
Thermal correction to Enthalpy 0.197344 Eh
Thermal correction to Gibbs Free Energy 0.134908 Eh
Sum of electronic and zero-point Energies -1443.762371 Eh
Sum of electronic and thermal Energies -1443.745704 Eh
Sum of electronic and thermal Enthalpies -1443.744760 Eh
Sum of electronic and thermal Free Energies -1443.807196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5183 3.5109 -4.1189 5.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0599 -111.9761 -103.0126 -2.0695 1.2546 -1.4220

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