GENERAL INFO

Title: 000252100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154552
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: -881.037394016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5414 -3.7892 -0.0560 5.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1939 -120.2153 -125.9887 11.1079 2.9519 -11.5331

JOB |

Energies

Energy Value Units
SCF Done: -881.037402440 Eh
Zero-point correction 0.246631 Eh
Thermal correction to Energy 0.265692 Eh
Thermal correction to Enthalpy 0.266636 Eh
Thermal correction to Gibbs Free Energy 0.197762 Eh
Sum of electronic and zero-point Energies -880.790771 Eh
Sum of electronic and thermal Energies -880.771711 Eh
Sum of electronic and thermal Enthalpies -880.770766 Eh
Sum of electronic and thermal Free Energies -880.839641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2886 3.7413 1.6116 5.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6959 -113.6590 -130.5602 -13.9002 -8.9110 -6.6383

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