GENERAL INFO

Title: 000250041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13BrN4O
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: -809.711694415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4219 1.1277 -0.0431 6.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5226 -108.5863 -124.7672 -10.1880 -0.4817 -0.0815

JOB |

Energies

Energy Value Units
SCF Done: -809.711696292 Eh
Zero-point correction 0.242071 Eh
Thermal correction to Energy 0.259749 Eh
Thermal correction to Enthalpy 0.260693 Eh
Thermal correction to Gibbs Free Energy 0.193319 Eh
Sum of electronic and zero-point Energies -809.469625 Eh
Sum of electronic and thermal Energies -809.451948 Eh
Sum of electronic and thermal Enthalpies -809.451004 Eh
Sum of electronic and thermal Free Energies -809.518377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2337 -1.9100 -0.0676 6.5201

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5397 -108.0595 -124.7624 4.8906 -0.1182 -0.1062

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