GENERAL INFO

Title: 000269497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5Cl2N3
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: -1467.51834629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0375 2.8619 0.0008 4.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1487 -103.3216 -101.9603 -14.3562 -0.0010 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1467.51836984 Eh
Zero-point correction 0.129887 Eh
Thermal correction to Energy 0.141202 Eh
Thermal correction to Enthalpy 0.142147 Eh
Thermal correction to Gibbs Free Energy 0.091659 Eh
Sum of electronic and zero-point Energies -1467.388483 Eh
Sum of electronic and thermal Energies -1467.377167 Eh
Sum of electronic and thermal Enthalpies -1467.376223 Eh
Sum of electronic and thermal Free Energies -1467.426711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0934 2.7813 -0.0008 4.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7194 -104.7147 -101.9603 15.2730 -0.0010 0.0013

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