GENERAL INFO

Title: 000022373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -1064.66085093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9604 3.3179 -0.5718 3.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1012 -90.7108 -97.0715 7.1835 -0.8448 -0.4099

JOB |

Energies

Energy Value Units
SCF Done: -1064.66087329 Eh
Zero-point correction 0.176913 Eh
Thermal correction to Energy 0.189871 Eh
Thermal correction to Enthalpy 0.190815 Eh
Thermal correction to Gibbs Free Energy 0.135788 Eh
Sum of electronic and zero-point Energies -1064.483960 Eh
Sum of electronic and thermal Energies -1064.471002 Eh
Sum of electronic and thermal Enthalpies -1064.470058 Eh
Sum of electronic and thermal Free Energies -1064.525085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2661 -3.1697 0.0016 3.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1758 -87.9039 -97.0542 -6.1216 0.0204 0.0141

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