GENERAL INFO

Title: 000251468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13BrN6O
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: -881.038298158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7507 -2.5873 -1.6615 3.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6745 -131.0377 -118.0838 -11.0686 -11.1814 -2.9940

JOB |

Energies

Energy Value Units
SCF Done: -881.038256394 Eh
Zero-point correction 0.245493 Eh
Thermal correction to Energy 0.264739 Eh
Thermal correction to Enthalpy 0.265683 Eh
Thermal correction to Gibbs Free Energy 0.195130 Eh
Sum of electronic and zero-point Energies -880.792763 Eh
Sum of electronic and thermal Energies -880.773518 Eh
Sum of electronic and thermal Enthalpies -880.772574 Eh
Sum of electronic and thermal Free Energies -880.843126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2797 3.0873 0.6390 3.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7739 -119.0485 -121.5033 -17.6522 -0.7119 -4.4291

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