GENERAL INFO

Title: 000269433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6Cl4O6S2
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: -3394.41850910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0024 2.3321 2.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8513 -168.7677 -167.9428 -28.1296 0.0480 -0.0258

JOB |

Energies

Energy Value Units
SCF Done: -3394.41856042 Eh
Zero-point correction 0.132770 Eh
Thermal correction to Energy 0.157645 Eh
Thermal correction to Enthalpy 0.158589 Eh
Thermal correction to Gibbs Free Energy 0.071629 Eh
Sum of electronic and zero-point Energies -3394.285790 Eh
Sum of electronic and thermal Energies -3394.260916 Eh
Sum of electronic and thermal Enthalpies -3394.259972 Eh
Sum of electronic and thermal Free Energies -3394.346931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.0015 -2.3322 2.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8214 -158.7910 -168.6205 35.0672 0.0029 -0.0017

Report data Creative Commons License
This HTML file Creative Commons License