GENERAL INFO

Title: 000146471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -816.085248424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2004 -1.0466 0.5747 5.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8462 -55.5648 -56.4087 1.5347 -0.6748 -2.7084

JOB |

Energies

Energy Value Units
SCF Done: -816.085246489 Eh
Zero-point correction 0.092402 Eh
Thermal correction to Energy 0.102908 Eh
Thermal correction to Enthalpy 0.103852 Eh
Thermal correction to Gibbs Free Energy 0.054789 Eh
Sum of electronic and zero-point Energies -815.992844 Eh
Sum of electronic and thermal Energies -815.982338 Eh
Sum of electronic and thermal Enthalpies -815.981394 Eh
Sum of electronic and thermal Free Energies -816.030457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2497 0.8204 0.4829 5.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9489 -53.9211 -57.8587 -0.8372 -0.6704 2.0061

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