GENERAL INFO

Title: 000181431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 2 Br 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: -395.580317765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4265 -0.8692 3.8198 4.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6958 -89.6553 -90.5556 8.4260 8.8037 -1.6382

JOB |

Energies

Energy Value Units
SCF Done: -395.580296329 Eh
Zero-point correction 0.065041 Eh
Thermal correction to Energy 0.076471 Eh
Thermal correction to Enthalpy 0.077415 Eh
Thermal correction to Gibbs Free Energy 0.022988 Eh
Sum of electronic and zero-point Energies -395.515255 Eh
Sum of electronic and thermal Energies -395.503825 Eh
Sum of electronic and thermal Enthalpies -395.502881 Eh
Sum of electronic and thermal Free Energies -395.557309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8851 2.0799 -3.5030 4.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3699 -98.3840 -94.6206 -2.6609 -6.9585 -9.7598

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