GENERAL INFO

Title: 000247910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O8S2
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: -1866.59736098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0043 -1.9321 6.2468 6.8391

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2015 -147.3837 -143.0960 12.0272 -12.1990 -19.2817

JOB |

Energies

Energy Value Units
SCF Done: -1866.59743819 Eh
Zero-point correction 0.341956 Eh
Thermal correction to Energy 0.367338 Eh
Thermal correction to Enthalpy 0.368282 Eh
Thermal correction to Gibbs Free Energy 0.285233 Eh
Sum of electronic and zero-point Energies -1866.255483 Eh
Sum of electronic and thermal Energies -1866.230100 Eh
Sum of electronic and thermal Enthalpies -1866.229156 Eh
Sum of electronic and thermal Free Energies -1866.312205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0892 -5.3000 -4.3206 6.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3473 -147.6097 -156.7770 -8.5179 -14.6607 8.2932

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