GENERAL INFO

Title: 000021650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 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: -577.475591415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4441 1.9306 1.2256 4.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1017 -90.3242 -95.2701 -5.7192 -3.8202 10.9661

JOB |

Energies

Energy Value Units
SCF Done: -577.475587343 Eh
Zero-point correction 0.120668 Eh
Thermal correction to Energy 0.133665 Eh
Thermal correction to Enthalpy 0.134609 Eh
Thermal correction to Gibbs Free Energy 0.077843 Eh
Sum of electronic and zero-point Energies -577.354919 Eh
Sum of electronic and thermal Energies -577.341923 Eh
Sum of electronic and thermal Enthalpies -577.340978 Eh
Sum of electronic and thermal Free Energies -577.397744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4119 -0.0708 2.3464 4.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1441 -103.9620 -81.3183 -0.2854 9.7429 -0.7813

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