GENERAL INFO

Title: 000128568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 2 S 4
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: -1978.90580371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2170 6.1406 1.0755 6.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3917 -88.6917 -105.1930 4.2940 4.3508 0.1320

JOB |

Energies

Energy Value Units
SCF Done: -1978.90581914 Eh
Zero-point correction 0.200118 Eh
Thermal correction to Energy 0.216953 Eh
Thermal correction to Enthalpy 0.217897 Eh
Thermal correction to Gibbs Free Energy 0.153880 Eh
Sum of electronic and zero-point Energies -1978.705701 Eh
Sum of electronic and thermal Energies -1978.688866 Eh
Sum of electronic and thermal Enthalpies -1978.687922 Eh
Sum of electronic and thermal Free Energies -1978.751939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9103 5.2007 1.2029 6.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0058 -89.0906 -104.5346 10.4447 4.5108 -0.2916

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