GENERAL INFO

Title: 000035664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 5 N 3
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: -2733.88703698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.6365 0.0002 2.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4895 -131.8170 -121.6657 -0.0006 0.0043 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2733.88703698 Eh
Zero-point correction 0.124659 Eh
Thermal correction to Energy 0.140798 Eh
Thermal correction to Enthalpy 0.141742 Eh
Thermal correction to Gibbs Free Energy 0.077352 Eh
Sum of electronic and zero-point Energies -2733.762378 Eh
Sum of electronic and thermal Energies -2733.746239 Eh
Sum of electronic and thermal Enthalpies -2733.745295 Eh
Sum of electronic and thermal Free Energies -2733.809685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.6365 -0.0002 2.6365

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4896 -130.6885 -121.6657 0.0000 0.0043 -0.0003

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