GENERAL INFO

Title: 000150173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 O 8 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: -1633.44092600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 1.7231 0.0011 1.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7573 -104.6746 -128.1704 -0.0461 -20.3757 -0.0545

JOB |

Energies

Energy Value Units
SCF Done: -1633.44086489 Eh
Zero-point correction 0.213925 Eh
Thermal correction to Energy 0.235307 Eh
Thermal correction to Enthalpy 0.236251 Eh
Thermal correction to Gibbs Free Energy 0.159522 Eh
Sum of electronic and zero-point Energies -1633.226940 Eh
Sum of electronic and thermal Energies -1633.205558 Eh
Sum of electronic and thermal Enthalpies -1633.204614 Eh
Sum of electronic and thermal Free Energies -1633.281343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 -0.0060 -1.7235 1.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6763 -110.2560 -105.3575 -17.2821 -0.0314 -0.0168

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