GENERAL INFO

Title: 000138167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 O 4 S 2
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: -1565.19641719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0963 -0.1866 -0.1641 0.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2467 -107.1421 -132.6332 4.9468 -6.7524 3.9929

JOB |

Energies

Energy Value Units
SCF Done: -1565.19629197 Eh
Zero-point correction 0.307053 Eh
Thermal correction to Energy 0.328060 Eh
Thermal correction to Enthalpy 0.329004 Eh
Thermal correction to Gibbs Free Energy 0.252073 Eh
Sum of electronic and zero-point Energies -1564.889239 Eh
Sum of electronic and thermal Energies -1564.868232 Eh
Sum of electronic and thermal Enthalpies -1564.867288 Eh
Sum of electronic and thermal Free Energies -1564.944219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0226 0.2124 -0.1599 0.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6247 -115.4297 -132.9479 7.8543 3.4617 -6.7620

Report data Creative Commons License
This HTML file Creative Commons License