GENERAL INFO

Title: 000140079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 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: -293.960329304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4415 4.4556 -0.0006 4.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2273 -39.2698 -54.0301 4.7849 0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -293.960305795 Eh
Zero-point correction 0.075709 Eh
Thermal correction to Energy 0.082844 Eh
Thermal correction to Enthalpy 0.083789 Eh
Thermal correction to Gibbs Free Energy 0.043107 Eh
Sum of electronic and zero-point Energies -293.884597 Eh
Sum of electronic and thermal Energies -293.877461 Eh
Sum of electronic and thermal Enthalpies -293.876517 Eh
Sum of electronic and thermal Free Energies -293.917199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2146 4.3094 0.0006 4.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1000 -41.7176 -54.0305 -10.1181 -0.0004 0.0004

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