GENERAL INFO

Title: 000100644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 2 N 3 O 2
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: -1617.73272294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5540 0.0021 -0.0095 5.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6059 -107.6426 -114.5064 0.0069 -0.0044 -2.5433

JOB |

Energies

Energy Value Units
SCF Done: -1617.73271229 Eh
Zero-point correction 0.135195 Eh
Thermal correction to Energy 0.149707 Eh
Thermal correction to Enthalpy 0.150651 Eh
Thermal correction to Gibbs Free Energy 0.090146 Eh
Sum of electronic and zero-point Energies -1617.597518 Eh
Sum of electronic and thermal Energies -1617.583005 Eh
Sum of electronic and thermal Enthalpies -1617.582061 Eh
Sum of electronic and thermal Free Energies -1617.642567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5537 -0.0001 -0.0001 5.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3166 -106.8565 -115.2914 -0.0003 -0.0012 -0.6804

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