GENERAL INFO

Title: 000118582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 4 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: -1332.94836511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 0.0607 -1.0640 1.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5698 -96.6588 -79.9709 -20.5935 -1.3210 -1.1191

JOB |

Energies

Energy Value Units
SCF Done: -1332.94830374 Eh
Zero-point correction 0.199418 Eh
Thermal correction to Energy 0.215900 Eh
Thermal correction to Enthalpy 0.216844 Eh
Thermal correction to Gibbs Free Energy 0.155239 Eh
Sum of electronic and zero-point Energies -1332.748886 Eh
Sum of electronic and thermal Energies -1332.732404 Eh
Sum of electronic and thermal Enthalpies -1332.731460 Eh
Sum of electronic and thermal Free Energies -1332.793065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 1.0657 -0.0017 1.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1127 -79.1851 -94.1905 0.0634 -20.0503 0.0094

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