GENERAL INFO

Title: 000022348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -1024.07171748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2855 -0.2479 0.2995 6.2975

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4090 -89.4363 -95.4781 -9.4040 -6.1493 8.1932

JOB |

Energies

Energy Value Units
SCF Done: -1024.07168278 Eh
Zero-point correction 0.121051 Eh
Thermal correction to Energy 0.133865 Eh
Thermal correction to Enthalpy 0.134809 Eh
Thermal correction to Gibbs Free Energy 0.079015 Eh
Sum of electronic and zero-point Energies -1023.950632 Eh
Sum of electronic and thermal Energies -1023.937818 Eh
Sum of electronic and thermal Enthalpies -1023.936873 Eh
Sum of electronic and thermal Free Energies -1023.992668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2440 -0.8183 -0.0143 6.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4054 -80.3683 -101.1115 -11.7772 0.1905 -0.3225

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