GENERAL INFO

Title: 000225968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5Cl2N3O4
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: -1844.12205658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.7852 0.0009 5.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3156 -141.4242 -132.1167 0.0003 -0.0075 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1844.12205658 Eh
Zero-point correction 0.157503 Eh
Thermal correction to Energy 0.174481 Eh
Thermal correction to Enthalpy 0.175426 Eh
Thermal correction to Gibbs Free Energy 0.111125 Eh
Sum of electronic and zero-point Energies -1843.964554 Eh
Sum of electronic and thermal Energies -1843.947575 Eh
Sum of electronic and thermal Enthalpies -1843.946631 Eh
Sum of electronic and thermal Free Energies -1844.010932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.7852 -0.0009 5.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3156 -145.4765 -132.1167 -0.0001 -0.0075 0.0026

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