GENERAL INFO

Title: 000024768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -895.814427318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2661 -0.6898 1.9932 5.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1573 -73.6087 -68.1148 2.6355 -4.4282 -2.3631

JOB |

Energies

Energy Value Units
SCF Done: -895.814381793 Eh
Zero-point correction 0.171411 Eh
Thermal correction to Energy 0.184232 Eh
Thermal correction to Enthalpy 0.185177 Eh
Thermal correction to Gibbs Free Energy 0.131498 Eh
Sum of electronic and zero-point Energies -895.642971 Eh
Sum of electronic and thermal Energies -895.630149 Eh
Sum of electronic and thermal Enthalpies -895.629205 Eh
Sum of electronic and thermal Free Energies -895.682883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2893 -0.9066 1.8388 5.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4169 -72.5390 -68.8569 2.8094 -3.1509 -3.2814

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