GENERAL INFO

Title: 000178441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 2 N 4 O 1
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: -745.186286270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2647 -0.9114 -1.3894 1.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1230 -126.2643 -120.8583 20.0428 -1.0913 5.0366

JOB |

Energies

Energy Value Units
SCF Done: -745.186247303 Eh
Zero-point correction 0.195569 Eh
Thermal correction to Energy 0.212911 Eh
Thermal correction to Enthalpy 0.213855 Eh
Thermal correction to Gibbs Free Energy 0.144714 Eh
Sum of electronic and zero-point Energies -744.990678 Eh
Sum of electronic and thermal Energies -744.973336 Eh
Sum of electronic and thermal Enthalpies -744.972392 Eh
Sum of electronic and thermal Free Energies -745.041533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0873 -1.3887 0.9454 1.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2524 -123.8984 -123.9138 -16.4997 -9.7700 -5.2855

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