GENERAL INFO

Title: 000152819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 O 4 S 1
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: -1849.05772277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4690 -1.1057 -1.4208 1.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9867 -104.4377 -97.9038 0.4805 8.4250 1.7389

JOB |

Energies

Energy Value Units
SCF Done: -1849.05770461 Eh
Zero-point correction 0.092665 Eh
Thermal correction to Energy 0.105982 Eh
Thermal correction to Enthalpy 0.106926 Eh
Thermal correction to Gibbs Free Energy 0.051883 Eh
Sum of electronic and zero-point Energies -1848.965039 Eh
Sum of electronic and thermal Energies -1848.951723 Eh
Sum of electronic and thermal Enthalpies -1848.950779 Eh
Sum of electronic and thermal Free Energies -1849.005821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3902 -1.2543 1.3176 1.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5849 -104.1771 -98.8871 -1.1919 8.4745 -1.9459

Report data Creative Commons License
This HTML file Creative Commons License