GENERAL INFO

Title: 000247763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O8S2
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: -1750.03368709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7883 0.3768 5.7293 6.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4750 -117.6963 -128.3283 -4.8142 4.5424 20.0022

JOB |

Energies

Energy Value Units
SCF Done: -1750.03362360 Eh
Zero-point correction 0.276548 Eh
Thermal correction to Energy 0.300350 Eh
Thermal correction to Enthalpy 0.301294 Eh
Thermal correction to Gibbs Free Energy 0.221887 Eh
Sum of electronic and zero-point Energies -1749.757076 Eh
Sum of electronic and thermal Energies -1749.733273 Eh
Sum of electronic and thermal Enthalpies -1749.732329 Eh
Sum of electronic and thermal Free Energies -1749.811737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8092 -5.0919 -4.5529 6.8783

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9943 -130.6320 -137.3537 0.7873 15.6526 6.2347

Report data Creative Commons License
This HTML file Creative Commons License