GENERAL INFO

Title: 000080064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -814.953873589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1797 -6.0897 -1.2668 6.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9050 -50.6524 -56.0832 -1.6100 0.9502 2.3067

JOB |

Energies

Energy Value Units
SCF Done: -814.953866062 Eh
Zero-point correction 0.073592 Eh
Thermal correction to Energy 0.081847 Eh
Thermal correction to Enthalpy 0.082792 Eh
Thermal correction to Gibbs Free Energy 0.040229 Eh
Sum of electronic and zero-point Energies -814.880274 Eh
Sum of electronic and thermal Energies -814.872019 Eh
Sum of electronic and thermal Enthalpies -814.871074 Eh
Sum of electronic and thermal Free Energies -814.913637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4236 6.0538 -1.3759 6.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6064 -51.0188 -55.9761 -3.5027 -0.4183 -2.4016

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