GENERAL INFO

Title: 000176941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -410.554640845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1033 -3.6422 0.0023 3.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9427 -57.3689 -76.5187 -7.0548 -0.0081 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -410.554628589 Eh
Zero-point correction 0.136252 Eh
Thermal correction to Energy 0.147126 Eh
Thermal correction to Enthalpy 0.148070 Eh
Thermal correction to Gibbs Free Energy 0.099829 Eh
Sum of electronic and zero-point Energies -410.418376 Eh
Sum of electronic and thermal Energies -410.407503 Eh
Sum of electronic and thermal Enthalpies -410.406558 Eh
Sum of electronic and thermal Free Energies -410.454799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3890 1.7320 0.0023 3.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2038 -46.1875 -76.5184 -1.7301 -0.0089 -0.0219

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