GENERAL INFO

Title: 000135444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -819.458950097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7210 2.6955 2.0499 3.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5411 -63.5392 -65.2282 11.3232 5.4083 3.0503

JOB |

Energies

Energy Value Units
SCF Done: -819.458943863 Eh
Zero-point correction 0.146311 Eh
Thermal correction to Energy 0.157778 Eh
Thermal correction to Enthalpy 0.158722 Eh
Thermal correction to Gibbs Free Energy 0.105440 Eh
Sum of electronic and zero-point Energies -819.312633 Eh
Sum of electronic and thermal Energies -819.301166 Eh
Sum of electronic and thermal Enthalpies -819.300222 Eh
Sum of electronic and thermal Free Energies -819.353504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7402 3.2046 -1.0642 3.7987

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8183 -61.2749 -67.0638 -11.5987 1.0217 -1.6490

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