GENERAL INFO

Title: 000035641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Br 1 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: -1250.77031957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9350 0.0002 1.7019 1.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1962 -84.9029 -76.7987 0.0004 3.1102 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1250.77031550 Eh
Zero-point correction 0.061249 Eh
Thermal correction to Energy 0.070605 Eh
Thermal correction to Enthalpy 0.071549 Eh
Thermal correction to Gibbs Free Energy 0.023166 Eh
Sum of electronic and zero-point Energies -1250.709066 Eh
Sum of electronic and thermal Energies -1250.699710 Eh
Sum of electronic and thermal Enthalpies -1250.698766 Eh
Sum of electronic and thermal Free Energies -1250.747149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7280 0.0000 1.8002 1.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6451 -84.9026 -75.4422 0.0001 1.2868 -0.0004

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