GENERAL INFO

Title: 000039244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26395
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: -895.825463028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2913 5.2872 -0.0120 5.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3920 -70.2733 -74.7324 4.9269 0.0142 0.0103

JOB |

Energies

Energy Value Units
SCF Done: -895.825461585 Eh
Zero-point correction 0.172865 Eh
Thermal correction to Energy 0.186656 Eh
Thermal correction to Enthalpy 0.187601 Eh
Thermal correction to Gibbs Free Energy 0.129868 Eh
Sum of electronic and zero-point Energies -895.652597 Eh
Sum of electronic and thermal Energies -895.638805 Eh
Sum of electronic and thermal Enthalpies -895.637861 Eh
Sum of electronic and thermal Free Energies -895.695594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3155 5.2812 -0.0037 5.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8182 -70.1513 -74.7324 3.7333 0.0113 0.0029

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