GENERAL INFO

Title: 000143391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 N 3
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: -740.536415082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0386 -5.8467 0.0005 6.5892

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0422 -45.7299 -47.8203 -2.9149 -0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -740.536445297 Eh
Zero-point correction 0.074718 Eh
Thermal correction to Energy 0.081306 Eh
Thermal correction to Enthalpy 0.082250 Eh
Thermal correction to Gibbs Free Energy 0.043093 Eh
Sum of electronic and zero-point Energies -740.461728 Eh
Sum of electronic and thermal Energies -740.455139 Eh
Sum of electronic and thermal Enthalpies -740.454195 Eh
Sum of electronic and thermal Free Energies -740.493353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3284 6.5809 0.0005 6.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1656 -49.5535 -47.8204 -6.4419 -0.0002 0.0005

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