GENERAL INFO

Title: 000246751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151473
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: -1277.28701818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5104 -0.0991 -0.0230 1.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0738 -81.7666 -72.7757 -0.1665 -0.3089 -0.6783

JOB |

Energies

Energy Value Units
SCF Done: -1277.28703101 Eh
Zero-point correction 0.099671 Eh
Thermal correction to Energy 0.109539 Eh
Thermal correction to Enthalpy 0.110483 Eh
Thermal correction to Gibbs Free Energy 0.063282 Eh
Sum of electronic and zero-point Energies -1277.187360 Eh
Sum of electronic and thermal Energies -1277.177492 Eh
Sum of electronic and thermal Enthalpies -1277.176548 Eh
Sum of electronic and thermal Free Energies -1277.223749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0508 1.5130 -0.0130 1.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7990 -53.3506 -72.7295 0.7073 -0.0027 -0.0630

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