GENERAL INFO

Title: 000238745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrN5
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: -749.461539962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5687 0.2749 -0.2271 5.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0657 -93.5067 -117.7696 10.2323 -0.0596 4.0893

JOB |

Energies

Energy Value Units
SCF Done: -749.461537776 Eh
Zero-point correction 0.203818 Eh
Thermal correction to Energy 0.220300 Eh
Thermal correction to Enthalpy 0.221245 Eh
Thermal correction to Gibbs Free Energy 0.157991 Eh
Sum of electronic and zero-point Energies -749.257719 Eh
Sum of electronic and thermal Energies -749.241237 Eh
Sum of electronic and thermal Enthalpies -749.240293 Eh
Sum of electronic and thermal Free Energies -749.303547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5450 0.6180 -0.0386 5.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2652 -90.6294 -118.3592 2.7394 0.1387 0.0780

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