GENERAL INFO

Title: 000100811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 2 N 4
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: -515.395748293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0197 0.7423 -3.0011 3.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0682 -97.6811 -87.9554 0.0119 -0.0153 -0.6082

JOB |

Energies

Energy Value Units
SCF Done: -515.395704767 Eh
Zero-point correction 0.127362 Eh
Thermal correction to Energy 0.138272 Eh
Thermal correction to Enthalpy 0.139216 Eh
Thermal correction to Gibbs Free Energy 0.086623 Eh
Sum of electronic and zero-point Energies -515.268343 Eh
Sum of electronic and thermal Energies -515.257433 Eh
Sum of electronic and thermal Enthalpies -515.256489 Eh
Sum of electronic and thermal Free Energies -515.309082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 -0.3666 3.0696 3.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0663 -98.2475 -87.8460 0.0152 0.0483 2.9605

Report data Creative Commons License
This HTML file Creative Commons License