GENERAL INFO

Title: 000269128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6ClN3
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: -1008.14440802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2178 4.9196 -0.0003 6.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8590 -84.6946 -90.4866 -10.5918 -0.0003 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1008.14450963 Eh
Zero-point correction 0.139735 Eh
Thermal correction to Energy 0.149680 Eh
Thermal correction to Enthalpy 0.150624 Eh
Thermal correction to Gibbs Free Energy 0.103674 Eh
Sum of electronic and zero-point Energies -1008.004774 Eh
Sum of electronic and thermal Energies -1007.994830 Eh
Sum of electronic and thermal Enthalpies -1007.993886 Eh
Sum of electronic and thermal Free Energies -1008.040836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8943 5.1796 -0.0003 6.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4813 -86.7309 -90.4879 -8.6988 -0.0004 0.0035

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