GENERAL INFO

Title: 000255553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156433
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: -1277.25456248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6354 1.2814 0.0009 6.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6444 -75.8964 -72.6611 -3.5507 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1277.25454730 Eh
Zero-point correction 0.099720 Eh
Thermal correction to Energy 0.109363 Eh
Thermal correction to Enthalpy 0.110307 Eh
Thermal correction to Gibbs Free Energy 0.063847 Eh
Sum of electronic and zero-point Energies -1277.154827 Eh
Sum of electronic and thermal Energies -1277.145185 Eh
Sum of electronic and thermal Enthalpies -1277.144241 Eh
Sum of electronic and thermal Free Energies -1277.190701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4085 -2.1440 0.0007 6.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6939 -73.7788 -72.6611 6.5164 -0.0033 0.0000

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