GENERAL INFO

Title: 000257758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5ClN4
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: -948.043353850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6643 2.2521 0.0012 2.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0016 -72.4576 -77.9686 -10.5525 -0.0059 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -948.043352888 Eh
Zero-point correction 0.115315 Eh
Thermal correction to Energy 0.124637 Eh
Thermal correction to Enthalpy 0.125582 Eh
Thermal correction to Gibbs Free Energy 0.079257 Eh
Sum of electronic and zero-point Energies -947.928038 Eh
Sum of electronic and thermal Energies -947.918716 Eh
Sum of electronic and thermal Enthalpies -947.917771 Eh
Sum of electronic and thermal Free Energies -947.964096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6885 2.2341 0.0006 2.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2904 -72.7345 -77.9686 -11.5187 -0.0037 -0.0006

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