GENERAL INFO

Title: 000030529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 3 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: -1791.93417001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2695 1.9477 0.0696 4.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8732 -79.1265 -90.4181 4.3064 0.0639 0.1691

JOB |

Energies

Energy Value Units
SCF Done: -1791.93416984 Eh
Zero-point correction 0.105605 Eh
Thermal correction to Energy 0.117931 Eh
Thermal correction to Enthalpy 0.118875 Eh
Thermal correction to Gibbs Free Energy 0.064596 Eh
Sum of electronic and zero-point Energies -1791.828565 Eh
Sum of electronic and thermal Energies -1791.816239 Eh
Sum of electronic and thermal Enthalpies -1791.815295 Eh
Sum of electronic and thermal Free Energies -1791.869573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2723 1.9428 -0.0081 4.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6869 -79.0822 -90.4207 5.5548 0.0238 0.0043

Report data Creative Commons License
This HTML file Creative Commons License