GENERAL INFO

Title: 000078199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 O 2 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: -744.520438997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1833 3.3462 -0.0033 3.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5273 -61.4034 -55.7685 6.6315 -0.0087 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -744.520446798 Eh
Zero-point correction 0.143734 Eh
Thermal correction to Energy 0.154533 Eh
Thermal correction to Enthalpy 0.155477 Eh
Thermal correction to Gibbs Free Energy 0.104910 Eh
Sum of electronic and zero-point Energies -744.376713 Eh
Sum of electronic and thermal Energies -744.365914 Eh
Sum of electronic and thermal Enthalpies -744.364969 Eh
Sum of electronic and thermal Free Energies -744.415537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2321 -3.3285 0.0017 3.5492

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9858 -61.1906 -55.7685 -5.8888 0.0036 -0.0014

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