GENERAL INFO

Title: 000222234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClN5
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: -965.313764939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0863 -5.0506 0.0009 5.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1718 -68.9479 -77.6779 13.2294 0.0005 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -965.313765254 Eh
Zero-point correction 0.126967 Eh
Thermal correction to Energy 0.137323 Eh
Thermal correction to Enthalpy 0.138267 Eh
Thermal correction to Gibbs Free Energy 0.089755 Eh
Sum of electronic and zero-point Energies -965.186798 Eh
Sum of electronic and thermal Energies -965.176443 Eh
Sum of electronic and thermal Enthalpies -965.175498 Eh
Sum of electronic and thermal Free Energies -965.224010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6164 4.3210 0.0017 5.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5772 -59.4013 -77.6779 0.9469 0.0007 0.0010

Report data Creative Commons License
This HTML file Creative Commons License