GENERAL INFO

Title: 000108898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -1293.66263590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -10.2945 -0.0487 10.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8252 -87.2063 -93.9383 -0.0003 0.0168 0.0572

JOB |

Energies

Energy Value Units
SCF Done: -1293.66263585 Eh
Zero-point correction 0.168274 Eh
Thermal correction to Energy 0.183515 Eh
Thermal correction to Enthalpy 0.184459 Eh
Thermal correction to Gibbs Free Energy 0.127196 Eh
Sum of electronic and zero-point Energies -1293.494362 Eh
Sum of electronic and thermal Energies -1293.479121 Eh
Sum of electronic and thermal Enthalpies -1293.478177 Eh
Sum of electronic and thermal Free Energies -1293.535440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 10.2946 -0.0054 10.2946

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8252 -86.7757 -93.9387 0.0000 -0.0225 -0.0061

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