GENERAL INFO

Title: 000147388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -664.800984088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7941 2.8481 0.0001 2.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5893 -46.9698 -44.7381 0.6274 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -664.800992529 Eh
Zero-point correction 0.063745 Eh
Thermal correction to Energy 0.070361 Eh
Thermal correction to Enthalpy 0.071305 Eh
Thermal correction to Gibbs Free Energy 0.032876 Eh
Sum of electronic and zero-point Energies -664.737247 Eh
Sum of electronic and thermal Energies -664.730631 Eh
Sum of electronic and thermal Enthalpies -664.729687 Eh
Sum of electronic and thermal Free Energies -664.768117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2575 2.9455 0.0001 2.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0336 -45.0673 -44.7381 -3.9550 0.0002 0.0004

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