GENERAL INFO

Title: 000114020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94266
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: -740.554099238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2993 -1.5877 0.0005 2.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6492 -34.6080 -51.0871 -1.9827 -0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -740.554147057 Eh
Zero-point correction 0.076098 Eh
Thermal correction to Energy 0.083002 Eh
Thermal correction to Enthalpy 0.083946 Eh
Thermal correction to Gibbs Free Energy 0.044944 Eh
Sum of electronic and zero-point Energies -740.478049 Eh
Sum of electronic and thermal Energies -740.471145 Eh
Sum of electronic and thermal Enthalpies -740.470201 Eh
Sum of electronic and thermal Free Energies -740.509203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8353 1.8739 0.0005 2.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1915 -36.8295 -51.0876 -6.5465 0.0002 -0.0003

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