GENERAL INFO

Title: 000015411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -780.249191735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9126 2.7892 -0.6753 6.5723

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4159 -51.2877 -60.9767 -2.7490 -0.0432 -2.2631

JOB |

Energies

Energy Value Units
SCF Done: -780.249220669 Eh
Zero-point correction 0.121876 Eh
Thermal correction to Energy 0.130255 Eh
Thermal correction to Enthalpy 0.131199 Eh
Thermal correction to Gibbs Free Energy 0.089154 Eh
Sum of electronic and zero-point Energies -780.127345 Eh
Sum of electronic and thermal Energies -780.118966 Eh
Sum of electronic and thermal Enthalpies -780.118022 Eh
Sum of electronic and thermal Free Energies -780.160067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8836 2.8407 -0.7118 6.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9698 -51.4641 -60.8601 -2.5225 -0.1111 -2.5064

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