GENERAL INFO

Title: 000019302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 1 N 4
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: -1063.33648838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0855 -3.6956 2.3420 4.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3984 -102.1825 -96.5346 -9.2633 7.7274 -6.5829

JOB |

Energies

Energy Value Units
SCF Done: -1063.33647980 Eh
Zero-point correction 0.149657 Eh
Thermal correction to Energy 0.163702 Eh
Thermal correction to Enthalpy 0.164646 Eh
Thermal correction to Gibbs Free Energy 0.105749 Eh
Sum of electronic and zero-point Energies -1063.186823 Eh
Sum of electronic and thermal Energies -1063.172778 Eh
Sum of electronic and thermal Enthalpies -1063.171833 Eh
Sum of electronic and thermal Free Energies -1063.230731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0262 -2.8870 -3.2885 4.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5420 -96.0936 -101.1875 -9.6195 -10.9650 5.9945

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