GENERAL INFO

Title: 000095233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61143
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: -891.288168441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4701 1.9184 -0.0488 1.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2529 -64.3374 -65.2164 15.7304 -0.2296 -0.0925

JOB |

Energies

Energy Value Units
SCF Done: -891.288165630 Eh
Zero-point correction 0.097844 Eh
Thermal correction to Energy 0.108293 Eh
Thermal correction to Enthalpy 0.109237 Eh
Thermal correction to Gibbs Free Energy 0.059968 Eh
Sum of electronic and zero-point Energies -891.190322 Eh
Sum of electronic and thermal Energies -891.179873 Eh
Sum of electronic and thermal Enthalpies -891.178929 Eh
Sum of electronic and thermal Free Energies -891.228198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4522 1.9230 -0.0339 1.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7582 -64.5148 -65.2180 15.1232 -0.0922 -0.0783

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