GENERAL INFO

Title: 000053018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 1 N 4 O 2
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: -844.345877789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9130 -0.9323 -0.0370 4.0227

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1668 -106.0290 -122.2323 -22.7443 -1.9222 0.8288

JOB |

Energies

Energy Value Units
SCF Done: -844.345952952 Eh
Zero-point correction 0.195152 Eh
Thermal correction to Energy 0.211588 Eh
Thermal correction to Enthalpy 0.212532 Eh
Thermal correction to Gibbs Free Energy 0.147561 Eh
Sum of electronic and zero-point Energies -844.150801 Eh
Sum of electronic and thermal Energies -844.134365 Eh
Sum of electronic and thermal Enthalpies -844.133420 Eh
Sum of electronic and thermal Free Energies -844.198392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9925 -0.4928 0.0421 4.0230

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8292 -102.2657 -122.2727 -16.7102 -0.1276 0.1212

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