GENERAL INFO

Title: 000250274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5Cl2N3
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: -1277.25114274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9358 -2.4261 -0.0860 3.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4679 -74.2163 -72.9389 9.6332 -0.4553 1.8633

JOB |

Energies

Energy Value Units
SCF Done: -1277.25112462 Eh
Zero-point correction 0.099803 Eh
Thermal correction to Energy 0.109538 Eh
Thermal correction to Enthalpy 0.110483 Eh
Thermal correction to Gibbs Free Energy 0.062742 Eh
Sum of electronic and zero-point Energies -1277.151321 Eh
Sum of electronic and thermal Energies -1277.141586 Eh
Sum of electronic and thermal Enthalpies -1277.140642 Eh
Sum of electronic and thermal Free Energies -1277.188383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4477 3.7822 0.0677 3.8092

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6749 -63.6228 -72.6395 2.8170 0.0851 0.0839

Report data Creative Commons License
This HTML file Creative Commons License