GENERAL INFO

Title: 000259880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5Cl2N3
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: -1277.27336823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7133 1.0318 0.0006 2.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1730 -77.0646 -72.6786 8.7836 0.0035 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1277.27330772 Eh
Zero-point correction 0.099814 Eh
Thermal correction to Energy 0.109620 Eh
Thermal correction to Enthalpy 0.110564 Eh
Thermal correction to Gibbs Free Energy 0.063285 Eh
Sum of electronic and zero-point Energies -1277.173493 Eh
Sum of electronic and thermal Energies -1277.163688 Eh
Sum of electronic and thermal Enthalpies -1277.162744 Eh
Sum of electronic and thermal Free Energies -1277.210022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9416 -2.1581 0.0000 2.9030

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9103 -65.5580 -72.6785 12.4461 0.0003 -0.0002

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