GENERAL INFO

Title: 000072822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45491
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: -664.825301169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4220 -0.1472 0.1233 5.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6417 -44.8165 -41.2080 -1.6924 -0.3697 -0.6581

JOB |

Energies

Energy Value Units
SCF Done: -664.825288289 Eh
Zero-point correction 0.068963 Eh
Thermal correction to Energy 0.074507 Eh
Thermal correction to Enthalpy 0.075451 Eh
Thermal correction to Gibbs Free Energy 0.039420 Eh
Sum of electronic and zero-point Energies -664.756326 Eh
Sum of electronic and thermal Energies -664.750781 Eh
Sum of electronic and thermal Enthalpies -664.749837 Eh
Sum of electronic and thermal Free Energies -664.785868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4081 0.3798 -0.2073 5.4254

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6062 -44.5078 -41.2175 2.9404 0.5134 -0.6825

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