GENERAL INFO

Title: 000230379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H34O6S2
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: -1875.71754617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0741 -1.0552 -0.0169 1.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1109 -173.6105 -186.1336 1.2620 40.1697 -0.3946

JOB |

Energies

Energy Value Units
SCF Done: -1875.71753302 Eh
Zero-point correction 0.484593 Eh
Thermal correction to Energy 0.515962 Eh
Thermal correction to Enthalpy 0.516906 Eh
Thermal correction to Gibbs Free Energy 0.418703 Eh
Sum of electronic and zero-point Energies -1875.232940 Eh
Sum of electronic and thermal Energies -1875.201571 Eh
Sum of electronic and thermal Enthalpies -1875.200627 Eh
Sum of electronic and thermal Free Energies -1875.298830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0795 0.0786 1.0517 1.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8058 -182.4323 -173.3934 43.1603 -1.1703 0.4146

Report data Creative Commons License
This HTML file Creative Commons License