GENERAL INFO

Title: 000127876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -487.850575652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3095 -2.0581 2.4862 6.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1655 -75.6362 -82.9972 6.8776 0.4634 -5.4825

JOB |

Energies

Energy Value Units
SCF Done: -487.850537172 Eh
Zero-point correction 0.170702 Eh
Thermal correction to Energy 0.182990 Eh
Thermal correction to Enthalpy 0.183934 Eh
Thermal correction to Gibbs Free Energy 0.130071 Eh
Sum of electronic and zero-point Energies -487.679835 Eh
Sum of electronic and thermal Energies -487.667547 Eh
Sum of electronic and thermal Enthalpies -487.666603 Eh
Sum of electronic and thermal Free Energies -487.720466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0030 1.6028 0.0230 6.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7874 -67.3565 -86.3198 4.6024 -0.4963 -0.9859

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