GENERAL INFO

Title: 000071205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 4 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: -893.636484360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5653 1.4956 -0.1654 1.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7273 -76.6933 -65.0167 10.6280 -1.2344 1.6876

JOB |

Energies

Energy Value Units
SCF Done: -893.636497292 Eh
Zero-point correction 0.130328 Eh
Thermal correction to Energy 0.142187 Eh
Thermal correction to Enthalpy 0.143131 Eh
Thermal correction to Gibbs Free Energy 0.088753 Eh
Sum of electronic and zero-point Energies -893.506170 Eh
Sum of electronic and thermal Energies -893.494310 Eh
Sum of electronic and thermal Enthalpies -893.493366 Eh
Sum of electronic and thermal Free Energies -893.547744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5656 1.5044 0.0284 1.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6659 -76.7029 -64.7827 10.5776 -0.0139 0.0466

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