GENERAL INFO

Title: 000000473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 3 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: -818.462985116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0196 0.2895 -0.0016 0.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2347 -72.1878 -59.5728 -6.6754 -0.2279 -0.0308

JOB |

Energies

Energy Value Units
SCF Done: -818.462987863 Eh
Zero-point correction 0.124994 Eh
Thermal correction to Energy 0.136168 Eh
Thermal correction to Enthalpy 0.137112 Eh
Thermal correction to Gibbs Free Energy 0.085084 Eh
Sum of electronic and zero-point Energies -818.337994 Eh
Sum of electronic and thermal Energies -818.326820 Eh
Sum of electronic and thermal Enthalpies -818.325876 Eh
Sum of electronic and thermal Free Energies -818.377904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0270 0.2888 -0.0041 0.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5735 -71.7961 -59.5730 -7.2433 -0.1748 0.0832

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