GENERAL INFO

Title: 000096327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -541.921903592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2853 1.5653 0.0013 6.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9625 -72.7830 -92.1141 12.6312 0.0099 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -541.921920207 Eh
Zero-point correction 0.163648 Eh
Thermal correction to Energy 0.176007 Eh
Thermal correction to Enthalpy 0.176952 Eh
Thermal correction to Gibbs Free Energy 0.123105 Eh
Sum of electronic and zero-point Energies -541.758272 Eh
Sum of electronic and thermal Energies -541.745913 Eh
Sum of electronic and thermal Enthalpies -541.744969 Eh
Sum of electronic and thermal Free Energies -541.798816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1997 -1.8763 0.0011 6.4774

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6911 -72.0863 -92.1138 14.2351 -0.0063 -0.0002

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