GENERAL INFO

Title: 000035392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24450
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: -1332.56973551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2240 2.2516 -0.0350 4.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0913 -67.3338 -79.8340 2.9867 -0.0440 0.0719

JOB |

Energies

Energy Value Units
SCF Done: -1332.56972957 Eh
Zero-point correction 0.116148 Eh
Thermal correction to Energy 0.127187 Eh
Thermal correction to Enthalpy 0.128132 Eh
Thermal correction to Gibbs Free Energy 0.077118 Eh
Sum of electronic and zero-point Energies -1332.453581 Eh
Sum of electronic and thermal Energies -1332.442542 Eh
Sum of electronic and thermal Enthalpies -1332.441598 Eh
Sum of electronic and thermal Free Energies -1332.492612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1945 -2.3061 0.0425 4.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6877 -67.2170 -79.8340 -4.1279 0.0812 0.0385

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