GENERAL INFO

Title: 000032657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Cl 6 N 4
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: -3248.54213402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2331 3.9530 0.0104 6.5583

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6965 -140.0914 -138.4808 12.1663 0.0120 0.0310

JOB |

Energies

Energy Value Units
SCF Done: -3248.54215619 Eh
Zero-point correction 0.132112 Eh
Thermal correction to Energy 0.150002 Eh
Thermal correction to Enthalpy 0.150946 Eh
Thermal correction to Gibbs Free Energy 0.082323 Eh
Sum of electronic and zero-point Energies -3248.410044 Eh
Sum of electronic and thermal Energies -3248.392155 Eh
Sum of electronic and thermal Enthalpies -3248.391210 Eh
Sum of electronic and thermal Free Energies -3248.459833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2888 6.1468 -0.0127 6.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8692 -121.8653 -138.4812 -9.9748 0.0070 -0.0454

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