GENERAL INFO

Title: 000015549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 Cl 2 N 3
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: -1429.47674229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4095 0.0000 -0.0002 4.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2087 -93.1816 -95.2217 -0.0001 -0.0008 -0.3832

JOB |

Energies

Energy Value Units
SCF Done: -1429.47674823 Eh
Zero-point correction 0.122722 Eh
Thermal correction to Energy 0.134034 Eh
Thermal correction to Enthalpy 0.134978 Eh
Thermal correction to Gibbs Free Energy 0.083588 Eh
Sum of electronic and zero-point Energies -1429.354026 Eh
Sum of electronic and thermal Energies -1429.342714 Eh
Sum of electronic and thermal Enthalpies -1429.341770 Eh
Sum of electronic and thermal Free Energies -1429.393161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4094 0.0000 0.0001 4.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5432 -93.1111 -95.2915 0.0000 -0.0008 0.0015

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