GENERAL INFO

Title: 000032433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 3 Cl 7 N 4 O 2 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: -4407.09353840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4939 -1.6172 -3.0823 3.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5682 -200.7866 -197.5810 -3.2863 -14.0871 6.0883

JOB |

Energies

Energy Value Units
SCF Done: -4407.09347928 Eh
Zero-point correction 0.130252 Eh
Thermal correction to Energy 0.155471 Eh
Thermal correction to Enthalpy 0.156415 Eh
Thermal correction to Gibbs Free Energy 0.066621 Eh
Sum of electronic and zero-point Energies -4406.963228 Eh
Sum of electronic and thermal Energies -4406.938009 Eh
Sum of electronic and thermal Enthalpies -4406.937064 Eh
Sum of electronic and thermal Free Energies -4407.026858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3436 0.6855 -3.4753 3.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9238 -205.4149 -194.4231 6.5001 -16.5698 0.1382

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