GENERAL INFO

Title: 000034945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 2 N 5
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: -1348.62328518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9097 -0.3248 0.0001 4.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6844 -60.3045 -81.2339 0.4336 0.0048 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1348.62328046 Eh
Zero-point correction 0.106424 Eh
Thermal correction to Energy 0.116899 Eh
Thermal correction to Enthalpy 0.117843 Eh
Thermal correction to Gibbs Free Energy 0.068640 Eh
Sum of electronic and zero-point Energies -1348.516857 Eh
Sum of electronic and thermal Energies -1348.506382 Eh
Sum of electronic and thermal Enthalpies -1348.505437 Eh
Sum of electronic and thermal Free Energies -1348.554640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9065 -0.3694 -0.0006 4.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4470 -60.3073 -81.2338 0.3251 0.0014 0.0091

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