GENERAL INFO

Title: 000139768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74197
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: -664.555733123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4735 -0.0001 1.4953 6.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3541 -50.6040 -37.7175 0.0010 -3.4607 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -664.555733026 Eh
Zero-point correction 0.061691 Eh
Thermal correction to Energy 0.069193 Eh
Thermal correction to Enthalpy 0.070137 Eh
Thermal correction to Gibbs Free Energy 0.029991 Eh
Sum of electronic and zero-point Energies -664.494042 Eh
Sum of electronic and thermal Energies -664.486540 Eh
Sum of electronic and thermal Enthalpies -664.485596 Eh
Sum of electronic and thermal Free Energies -664.525742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4745 -0.0003 1.4906 6.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4701 -50.6040 -37.5357 0.0000 -2.7394 -0.0008

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