GENERAL INFO

Title: 000257517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O4S6
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: -3229.34167188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2462 1.7655 -0.0913 1.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1029 -184.2679 -224.1815 0.4673 50.0771 -0.6840

JOB |

Energies

Energy Value Units
SCF Done: -3229.34160524 Eh
Zero-point correction 0.249787 Eh
Thermal correction to Energy 0.275725 Eh
Thermal correction to Enthalpy 0.276669 Eh
Thermal correction to Gibbs Free Energy 0.187844 Eh
Sum of electronic and zero-point Energies -3229.091818 Eh
Sum of electronic and thermal Energies -3229.065880 Eh
Sum of electronic and thermal Enthalpies -3229.064936 Eh
Sum of electronic and thermal Free Energies -3229.153761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2430 0.0127 1.7678 1.7845

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1501 -197.1459 -180.8839 -59.6996 0.2789 -0.1571

Report data Creative Commons License
This HTML file Creative Commons License