GENERAL INFO

Title: 000229684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O6S2
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: -1718.71649800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 0.0032 1.3164 1.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9177 -149.6895 -148.8549 -43.8895 0.0728 0.0057

JOB |

Energies

Energy Value Units
SCF Done: -1718.71649852 Eh
Zero-point correction 0.373914 Eh
Thermal correction to Energy 0.401905 Eh
Thermal correction to Enthalpy 0.402849 Eh
Thermal correction to Gibbs Free Energy 0.308060 Eh
Sum of electronic and zero-point Energies -1718.342584 Eh
Sum of electronic and thermal Energies -1718.314594 Eh
Sum of electronic and thermal Enthalpies -1718.313649 Eh
Sum of electronic and thermal Free Energies -1718.408439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0009 1.3164 1.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3236 -148.2841 -148.6511 -44.7048 0.0040 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License