GENERAL INFO

Title: 000129294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 5 S 1
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: -968.768156094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5893 -5.0321 1.6505 5.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4256 -75.3833 -72.7432 1.5833 3.9818 3.7844

JOB |

Energies

Energy Value Units
SCF Done: -968.768162457 Eh
Zero-point correction 0.133709 Eh
Thermal correction to Energy 0.146716 Eh
Thermal correction to Enthalpy 0.147660 Eh
Thermal correction to Gibbs Free Energy 0.090684 Eh
Sum of electronic and zero-point Energies -968.634453 Eh
Sum of electronic and thermal Energies -968.621446 Eh
Sum of electronic and thermal Enthalpies -968.620502 Eh
Sum of electronic and thermal Free Energies -968.677479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5440 5.2311 0.8564 5.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2932 -75.6953 -71.6003 1.4594 -3.9764 -2.7784

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