GENERAL INFO

Title: 000255845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O8S4
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: -2661.10699374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0455 -0.2456 0.3649 0.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3431 -197.4236 -199.3386 -2.9393 -2.8550 -23.3766

JOB |

Energies

Energy Value Units
SCF Done: -2661.10682076 Eh
Zero-point correction 0.316813 Eh
Thermal correction to Energy 0.344626 Eh
Thermal correction to Enthalpy 0.345570 Eh
Thermal correction to Gibbs Free Energy 0.260673 Eh
Sum of electronic and zero-point Energies -2660.790008 Eh
Sum of electronic and thermal Energies -2660.762194 Eh
Sum of electronic and thermal Enthalpies -2660.761250 Eh
Sum of electronic and thermal Free Energies -2660.846148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0482 0.0782 -0.4333 0.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1574 -214.9953 -181.9306 -0.0705 0.4793 -16.6980

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