GENERAL INFO

Title: 000252188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN4O2
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: -1022.19232938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2964 1.9192 0.0009 6.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9726 -78.2398 -74.6933 -1.3408 -0.0122 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1022.19231051 Eh
Zero-point correction 0.110450 Eh
Thermal correction to Energy 0.120468 Eh
Thermal correction to Enthalpy 0.121413 Eh
Thermal correction to Gibbs Free Energy 0.074153 Eh
Sum of electronic and zero-point Energies -1022.081860 Eh
Sum of electronic and thermal Energies -1022.071842 Eh
Sum of electronic and thermal Enthalpies -1022.070898 Eh
Sum of electronic and thermal Free Energies -1022.118157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5212 0.8955 0.0006 6.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1700 -77.2089 -74.6935 -0.7562 -0.0115 0.0081

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