GENERAL INFO

Title: 000289042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl2N4
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: -1293.31062811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9157 -0.2024 -0.2850 6.9245

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7367 -71.2124 -73.2592 -0.7065 -0.6425 -1.9549

JOB |

Energies

Energy Value Units
SCF Done: -1293.31064318 Eh
Zero-point correction 0.088767 Eh
Thermal correction to Energy 0.098320 Eh
Thermal correction to Enthalpy 0.099264 Eh
Thermal correction to Gibbs Free Energy 0.053530 Eh
Sum of electronic and zero-point Energies -1293.221876 Eh
Sum of electronic and thermal Energies -1293.212323 Eh
Sum of electronic and thermal Enthalpies -1293.211379 Eh
Sum of electronic and thermal Free Energies -1293.257114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9246 0.0004 0.0012 6.9246

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6099 -71.8397 -72.6864 0.0052 0.0065 -2.1912

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