GENERAL INFO

Title: 000081652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52825
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: -487.789250891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6032 -0.2203 -0.1624 5.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4320 -73.6632 -83.0850 2.4455 1.1075 2.5666

JOB |

Energies

Energy Value Units
SCF Done: -487.789234375 Eh
Zero-point correction 0.168527 Eh
Thermal correction to Energy 0.181014 Eh
Thermal correction to Enthalpy 0.181959 Eh
Thermal correction to Gibbs Free Energy 0.127440 Eh
Sum of electronic and zero-point Energies -487.620707 Eh
Sum of electronic and thermal Energies -487.608220 Eh
Sum of electronic and thermal Enthalpies -487.607276 Eh
Sum of electronic and thermal Free Energies -487.661795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6019 -0.3029 0.0148 5.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7153 -72.9924 -83.7508 -2.7165 0.0646 -0.0097

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