GENERAL INFO

Title: 000035642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Br 2 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: -1263.53864053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 -0.9682 0.0006 0.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8996 -96.9879 -92.4335 1.7588 -0.0014 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1263.53864074 Eh
Zero-point correction 0.050949 Eh
Thermal correction to Energy 0.061830 Eh
Thermal correction to Enthalpy 0.062774 Eh
Thermal correction to Gibbs Free Energy 0.009605 Eh
Sum of electronic and zero-point Energies -1263.487692 Eh
Sum of electronic and thermal Energies -1263.476811 Eh
Sum of electronic and thermal Enthalpies -1263.475867 Eh
Sum of electronic and thermal Free Energies -1263.529035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2408 -0.9685 -0.0013 0.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3142 -96.9365 -92.4336 -0.9363 -0.0023 -0.0045

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