GENERAL INFO

Title: 000252968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4ClN5
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: -926.006051177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9347 4.0788 -0.0014 8.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3984 -73.7399 -71.7009 -4.8279 0.0064 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -926.006055607 Eh
Zero-point correction 0.097561 Eh
Thermal correction to Energy 0.106245 Eh
Thermal correction to Enthalpy 0.107189 Eh
Thermal correction to Gibbs Free Energy 0.063578 Eh
Sum of electronic and zero-point Energies -925.908495 Eh
Sum of electronic and thermal Energies -925.899811 Eh
Sum of electronic and thermal Enthalpies -925.898867 Eh
Sum of electronic and thermal Free Energies -925.942477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5951 5.7810 0.0014 8.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1853 -73.2694 -71.7009 1.4558 0.0060 -0.0025

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