GENERAL INFO

Title: 000021625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14189
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: -744.523516723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6240 -1.5438 1.0630 3.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8041 -60.4982 -54.1776 1.4063 -3.1665 -0.6790

JOB |

Energies

Energy Value Units
SCF Done: -744.523481239 Eh
Zero-point correction 0.142414 Eh
Thermal correction to Energy 0.152968 Eh
Thermal correction to Enthalpy 0.153912 Eh
Thermal correction to Gibbs Free Energy 0.103955 Eh
Sum of electronic and zero-point Energies -744.381067 Eh
Sum of electronic and thermal Energies -744.370513 Eh
Sum of electronic and thermal Enthalpies -744.369569 Eh
Sum of electronic and thermal Free Energies -744.419526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5499 -1.8006 0.8087 3.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3572 -60.4931 -54.5759 1.2173 -2.5359 -1.5579

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