GENERAL INFO

Title: 000299451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O6S2
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: -1753.16892957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0127 4.2754 5.8238 7.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6223 -138.4308 -148.4157 0.1132 -0.0966 13.4021

JOB |

Energies

Energy Value Units
SCF Done: -1753.16880276 Eh
Zero-point correction 0.313757 Eh
Thermal correction to Energy 0.338101 Eh
Thermal correction to Enthalpy 0.339045 Eh
Thermal correction to Gibbs Free Energy 0.257213 Eh
Sum of electronic and zero-point Energies -1752.855046 Eh
Sum of electronic and thermal Energies -1752.830702 Eh
Sum of electronic and thermal Enthalpies -1752.829757 Eh
Sum of electronic and thermal Free Energies -1752.911590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -4.8549 -5.3502 7.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6216 -136.5000 -150.9441 -0.0162 0.0172 11.7488

Report data Creative Commons License
This HTML file Creative Commons License