GENERAL INFO

Title: 000263799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H5ClN4
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: -1176.26000189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7448 -1.3081 -2.5529 6.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9749 -117.5769 -122.9613 1.4114 7.3347 1.4496

JOB |

Energies

Energy Value Units
SCF Done: -1176.26000283 Eh
Zero-point correction 0.141869 Eh
Thermal correction to Energy 0.158247 Eh
Thermal correction to Enthalpy 0.159191 Eh
Thermal correction to Gibbs Free Energy 0.096936 Eh
Sum of electronic and zero-point Energies -1176.118134 Eh
Sum of electronic and thermal Energies -1176.101756 Eh
Sum of electronic and thermal Enthalpies -1176.100812 Eh
Sum of electronic and thermal Free Energies -1176.163067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6892 -1.5271 -2.5563 6.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4262 -117.6559 -122.9893 2.0315 5.8815 3.6320

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