GENERAL INFO

Title: 000143398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77971
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: -740.548938303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1451 2.9290 -0.0041 3.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8359 -48.4175 -47.7537 -5.3144 0.0021 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -740.548955800 Eh
Zero-point correction 0.075310 Eh
Thermal correction to Energy 0.081004 Eh
Thermal correction to Enthalpy 0.081948 Eh
Thermal correction to Gibbs Free Energy 0.045058 Eh
Sum of electronic and zero-point Energies -740.473646 Eh
Sum of electronic and thermal Energies -740.467952 Eh
Sum of electronic and thermal Enthalpies -740.467007 Eh
Sum of electronic and thermal Free Energies -740.503897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3611 3.1239 -0.0018 3.1447

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8998 -45.7965 -47.7539 -4.0479 -0.0028 0.0011

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