GENERAL INFO

Title: 000016985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 2 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: -1332.54043188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0388 0.0001 -0.0063 6.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8383 -82.8475 -76.8300 -0.0002 0.0132 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -1332.54043190 Eh
Zero-point correction 0.114611 Eh
Thermal correction to Energy 0.124317 Eh
Thermal correction to Enthalpy 0.125261 Eh
Thermal correction to Gibbs Free Energy 0.078202 Eh
Sum of electronic and zero-point Energies -1332.425821 Eh
Sum of electronic and thermal Energies -1332.416115 Eh
Sum of electronic and thermal Enthalpies -1332.415171 Eh
Sum of electronic and thermal Free Energies -1332.462229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0388 -0.0001 0.0019 6.0388

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4062 -82.8475 -76.8300 0.0004 -0.0081 0.0032

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