GENERAL INFO

Title: 000250895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14O6S2
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: -1483.19442403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.2018 1.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4082 -113.8701 -107.5449 13.9396 0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1483.19441107 Eh
Zero-point correction 0.206784 Eh
Thermal correction to Energy 0.226320 Eh
Thermal correction to Enthalpy 0.227264 Eh
Thermal correction to Gibbs Free Energy 0.154252 Eh
Sum of electronic and zero-point Energies -1482.987627 Eh
Sum of electronic and thermal Energies -1482.968091 Eh
Sum of electronic and thermal Enthalpies -1482.967147 Eh
Sum of electronic and thermal Free Energies -1483.040159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.2020 1.2020

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5680 -112.7086 -107.0855 -15.5641 -0.0006 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License