GENERAL INFO

Title: 000040156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 5 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: -891.273214165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0469 -2.9288 0.1611 3.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3394 -67.0116 -64.2491 0.0220 -0.2567 0.1141

JOB |

Energies

Energy Value Units
SCF Done: -891.273194106 Eh
Zero-point correction 0.095941 Eh
Thermal correction to Energy 0.106964 Eh
Thermal correction to Enthalpy 0.107909 Eh
Thermal correction to Gibbs Free Energy 0.057780 Eh
Sum of electronic and zero-point Energies -891.177253 Eh
Sum of electronic and thermal Energies -891.166230 Eh
Sum of electronic and thermal Enthalpies -891.165286 Eh
Sum of electronic and thermal Free Energies -891.215415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1563 2.8918 -0.0129 3.1145

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8715 -66.9140 -64.2474 -0.3179 0.1132 -0.0196

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