GENERAL INFO

Title: 000019492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15493
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: -1024.07568897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6012 3.9840 -1.7046 6.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0655 -88.5076 -96.4468 -0.4626 1.4832 -7.4513

JOB |

Energies

Energy Value Units
SCF Done: -1024.07566857 Eh
Zero-point correction 0.121102 Eh
Thermal correction to Energy 0.133871 Eh
Thermal correction to Enthalpy 0.134815 Eh
Thermal correction to Gibbs Free Energy 0.079284 Eh
Sum of electronic and zero-point Energies -1023.954566 Eh
Sum of electronic and thermal Energies -1023.941797 Eh
Sum of electronic and thermal Enthalpies -1023.940853 Eh
Sum of electronic and thermal Free Energies -1023.996385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4226 4.5141 -0.1082 6.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0136 -81.8168 -101.0242 2.0013 -0.2364 -0.5104

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