GENERAL INFO

Title: 000253925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7ClN4O
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: -1214.63271711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9649 -0.0770 0.1769 4.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4153 -117.4165 -115.7154 -4.8913 -2.7008 -4.7839

JOB |

Energies

Energy Value Units
SCF Done: -1214.63271942 Eh
Zero-point correction 0.169381 Eh
Thermal correction to Energy 0.183229 Eh
Thermal correction to Enthalpy 0.184173 Eh
Thermal correction to Gibbs Free Energy 0.127619 Eh
Sum of electronic and zero-point Energies -1214.463339 Eh
Sum of electronic and thermal Energies -1214.449491 Eh
Sum of electronic and thermal Enthalpies -1214.448546 Eh
Sum of electronic and thermal Free Energies -1214.505100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9564 -0.3450 -0.0118 4.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8171 -121.9271 -111.7488 -3.1290 0.0629 0.0517

Report data Creative Commons License
This HTML file Creative Commons License