GENERAL INFO

Title: 000084262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -948.009971604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9660 1.9864 0.5122 6.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0350 -73.2869 -76.5992 4.3007 0.7293 -5.1230

JOB |

Energies

Energy Value Units
SCF Done: -948.009943735 Eh
Zero-point correction 0.113792 Eh
Thermal correction to Energy 0.123124 Eh
Thermal correction to Enthalpy 0.124068 Eh
Thermal correction to Gibbs Free Energy 0.077683 Eh
Sum of electronic and zero-point Energies -947.896152 Eh
Sum of electronic and thermal Energies -947.886820 Eh
Sum of electronic and thermal Enthalpies -947.885876 Eh
Sum of electronic and thermal Free Energies -947.932260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6315 2.8068 -0.4569 6.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4962 -76.9336 -75.5864 -5.9557 -0.0853 5.7125

Report data Creative Commons License
This HTML file Creative Commons License