GENERAL INFO

Title: 000034981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Cl 6 N 4 O 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: -3322.48927393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4911 -5.2343 0.0061 5.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1737 -139.1953 -141.6837 -16.8019 0.0355 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -3322.48923507 Eh
Zero-point correction 0.112425 Eh
Thermal correction to Energy 0.131061 Eh
Thermal correction to Enthalpy 0.132006 Eh
Thermal correction to Gibbs Free Energy 0.059901 Eh
Sum of electronic and zero-point Energies -3322.376810 Eh
Sum of electronic and thermal Energies -3322.358174 Eh
Sum of electronic and thermal Enthalpies -3322.357229 Eh
Sum of electronic and thermal Free Energies -3322.429334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3270 5.7873 0.0050 5.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2075 -122.0384 -141.6839 -6.3313 -0.0101 0.0296

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