GENERAL INFO

Title: 000240652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28O4S2
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: -1607.69006309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2715 5.4312 0.1807 5.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1115 -124.5942 -146.4876 2.7461 0.8441 5.4922

JOB |

Energies

Energy Value Units
SCF Done: -1607.69003744 Eh
Zero-point correction 0.393077 Eh
Thermal correction to Energy 0.420123 Eh
Thermal correction to Enthalpy 0.421067 Eh
Thermal correction to Gibbs Free Energy 0.332438 Eh
Sum of electronic and zero-point Energies -1607.296961 Eh
Sum of electronic and thermal Energies -1607.269915 Eh
Sum of electronic and thermal Enthalpies -1607.268971 Eh
Sum of electronic and thermal Free Energies -1607.357599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0222 5.4796 -0.2798 5.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0846 -124.1032 -146.3726 -2.8132 0.8642 -5.1727

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