GENERAL INFO

Title: 000173197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -1291.59965451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8024 -1.0601 -0.4447 2.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5137 -80.7643 -79.9550 0.2398 5.5488 -1.1135

JOB |

Energies

Energy Value Units
SCF Done: -1291.59965550 Eh
Zero-point correction 0.126828 Eh
Thermal correction to Energy 0.139969 Eh
Thermal correction to Enthalpy 0.140913 Eh
Thermal correction to Gibbs Free Energy 0.086090 Eh
Sum of electronic and zero-point Energies -1291.472827 Eh
Sum of electronic and thermal Energies -1291.459686 Eh
Sum of electronic and thermal Enthalpies -1291.458742 Eh
Sum of electronic and thermal Free Energies -1291.513565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7980 0.8447 -0.7893 2.1376

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4085 -79.4976 -81.4284 -1.2081 -4.7544 0.5273

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