GENERAL INFO

Title: 000167433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Br 1 N 2
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: -277.919069903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3139 2.1404 -0.0001 3.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1983 -48.0326 -52.6346 5.9537 0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -277.919084489 Eh
Zero-point correction 0.086756 Eh
Thermal correction to Energy 0.092826 Eh
Thermal correction to Enthalpy 0.093770 Eh
Thermal correction to Gibbs Free Energy 0.055275 Eh
Sum of electronic and zero-point Energies -277.832329 Eh
Sum of electronic and thermal Energies -277.826258 Eh
Sum of electronic and thermal Enthalpies -277.825314 Eh
Sum of electronic and thermal Free Energies -277.863810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1578 -2.2977 0.0001 3.1520

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7159 -47.7778 -52.6344 -7.9785 0.0002 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License