GENERAL INFO

Title: 000074907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 2 N 2 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: -2585.95262353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -0.0068 3.5806 3.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8381 -176.8607 -164.2992 -16.8729 -0.0285 -0.0453

JOB |

Energies

Energy Value Units
SCF Done: -2585.95265288 Eh
Zero-point correction 0.162794 Eh
Thermal correction to Energy 0.183168 Eh
Thermal correction to Enthalpy 0.184112 Eh
Thermal correction to Gibbs Free Energy 0.109957 Eh
Sum of electronic and zero-point Energies -2585.789859 Eh
Sum of electronic and thermal Energies -2585.769485 Eh
Sum of electronic and thermal Enthalpies -2585.768540 Eh
Sum of electronic and thermal Free Energies -2585.842696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 3.5802 0.0063 3.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3884 -163.1118 -163.3105 -0.0288 18.2118 -0.0001

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