GENERAL INFO

Title: 000134477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74413
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: -410.512964514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2549 2.9045 0.4579 2.9514

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5104 -66.5384 -69.9379 -5.1013 -0.5707 1.6011

JOB |

Energies

Energy Value Units
SCF Done: -410.512914961 Eh
Zero-point correction 0.136543 Eh
Thermal correction to Energy 0.146373 Eh
Thermal correction to Enthalpy 0.147317 Eh
Thermal correction to Gibbs Free Energy 0.099892 Eh
Sum of electronic and zero-point Energies -410.376372 Eh
Sum of electronic and thermal Energies -410.366542 Eh
Sum of electronic and thermal Enthalpies -410.365598 Eh
Sum of electronic and thermal Free Energies -410.413023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3034 -2.9075 -0.4069 2.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8088 -65.9953 -69.9619 6.6438 0.5258 1.6551

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