GENERAL INFO

Title: 000035096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 4 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: -2251.31485933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 6.7927 0.0004 6.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9208 -90.5828 -105.0135 -0.0007 0.0017 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -2251.31485933 Eh
Zero-point correction 0.098130 Eh
Thermal correction to Energy 0.110323 Eh
Thermal correction to Enthalpy 0.111267 Eh
Thermal correction to Gibbs Free Energy 0.056576 Eh
Sum of electronic and zero-point Energies -2251.216729 Eh
Sum of electronic and thermal Energies -2251.204537 Eh
Sum of electronic and thermal Enthalpies -2251.203593 Eh
Sum of electronic and thermal Free Energies -2251.258283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 6.7927 -0.0004 6.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9208 -84.3226 -105.0135 0.0000 0.0017 -0.0024

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