GENERAL INFO

Title: 000155386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 4 S 2
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: -1291.61099164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6722 2.0845 1.3268 2.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6266 -72.8171 -89.6382 -3.8236 -0.7365 0.6182

JOB |

Energies

Energy Value Units
SCF Done: -1291.61103758 Eh
Zero-point correction 0.127554 Eh
Thermal correction to Energy 0.140756 Eh
Thermal correction to Enthalpy 0.141700 Eh
Thermal correction to Gibbs Free Energy 0.085995 Eh
Sum of electronic and zero-point Energies -1291.483483 Eh
Sum of electronic and thermal Energies -1291.470282 Eh
Sum of electronic and thermal Enthalpies -1291.469338 Eh
Sum of electronic and thermal Free Energies -1291.525043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0423 1.9331 1.3161 2.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6255 -72.4932 -89.1050 -4.3585 2.3078 1.5191

Report data Creative Commons License
This HTML file Creative Commons License