GENERAL INFO

Title: 000033898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 3 N 5
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: -1886.48479639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5959 3.0327 0.0064 5.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2605 -89.5230 -104.0748 -8.4782 0.0420 -0.0141

JOB |

Energies

Energy Value Units
SCF Done: -1886.48483859 Eh
Zero-point correction 0.150944 Eh
Thermal correction to Energy 0.164017 Eh
Thermal correction to Enthalpy 0.164961 Eh
Thermal correction to Gibbs Free Energy 0.110878 Eh
Sum of electronic and zero-point Energies -1886.333895 Eh
Sum of electronic and thermal Energies -1886.320821 Eh
Sum of electronic and thermal Enthalpies -1886.319877 Eh
Sum of electronic and thermal Free Energies -1886.373960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9633 2.3828 -0.0081 5.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3748 -86.0520 -104.0734 4.8259 0.0468 0.0170

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