GENERAL INFO

Title: 000179771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Br 1 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: -503.860700596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3895 0.5310 1.5762 7.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2923 -80.3053 -75.0086 0.6514 -2.5859 -3.0791

JOB |

Energies

Energy Value Units
SCF Done: -503.860719615 Eh
Zero-point correction 0.159927 Eh
Thermal correction to Energy 0.171906 Eh
Thermal correction to Enthalpy 0.172851 Eh
Thermal correction to Gibbs Free Energy 0.120351 Eh
Sum of electronic and zero-point Energies -503.700792 Eh
Sum of electronic and thermal Energies -503.688813 Eh
Sum of electronic and thermal Enthalpies -503.687869 Eh
Sum of electronic and thermal Free Energies -503.740369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3936 -1.3598 0.9258 7.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4162 -74.0193 -81.6785 3.1441 -0.8649 0.9744

Report data Creative Commons License
This HTML file Creative Commons License