GENERAL INFO

Title: 000035672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Br 2 Cl 3 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: -1762.16710343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4109 0.8571 0.9171 1.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3864 -113.5522 -115.0690 2.8862 2.4690 2.5209

JOB |

Energies

Energy Value Units
SCF Done: -1762.16713554 Eh
Zero-point correction 0.068829 Eh
Thermal correction to Energy 0.082391 Eh
Thermal correction to Enthalpy 0.083336 Eh
Thermal correction to Gibbs Free Energy 0.024205 Eh
Sum of electronic and zero-point Energies -1762.098307 Eh
Sum of electronic and thermal Energies -1762.084744 Eh
Sum of electronic and thermal Enthalpies -1762.083800 Eh
Sum of electronic and thermal Free Energies -1762.142931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4070 0.9505 0.8216 1.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0817 -113.0285 -115.5215 3.5248 2.4825 2.3421

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