GENERAL INFO

Title: 000079434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 2 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: -1238.01715188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.2074 0.0000 3.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2631 -55.1012 -66.6621 0.0036 0.0003 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1238.01715188 Eh
Zero-point correction 0.072369 Eh
Thermal correction to Energy 0.080356 Eh
Thermal correction to Enthalpy 0.081300 Eh
Thermal correction to Gibbs Free Energy 0.038824 Eh
Sum of electronic and zero-point Energies -1237.944783 Eh
Sum of electronic and thermal Energies -1237.936796 Eh
Sum of electronic and thermal Enthalpies -1237.935852 Eh
Sum of electronic and thermal Free Energies -1237.978328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.2074 0.0007 3.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2631 -56.7987 -66.6621 0.0003 0.0002 -0.0016

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