GENERAL INFO

Title: 000298634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O12S4
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: -2808.21871539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0079 -0.0628 0.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6460 -208.4072 -155.3820 -36.5522 0.8271 1.3377

JOB |

Energies

Energy Value Units
SCF Done: -2808.21858009 Eh
Zero-point correction 0.283503 Eh
Thermal correction to Energy 0.315375 Eh
Thermal correction to Enthalpy 0.316319 Eh
Thermal correction to Gibbs Free Energy 0.219467 Eh
Sum of electronic and zero-point Energies -2807.935077 Eh
Sum of electronic and thermal Energies -2807.903205 Eh
Sum of electronic and thermal Enthalpies -2807.902261 Eh
Sum of electronic and thermal Free Energies -2807.999113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0063 -0.0641 0.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4671 -218.6217 -155.3442 -28.4257 0.0172 0.0561

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