GENERAL INFO

Title: 000248921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Br2N6O
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: -815.345336994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8379 -2.5564 0.5119 3.8537

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8485 -120.3146 -132.2611 -20.2233 2.5300 -2.2987

JOB |

Energies

Energy Value Units
SCF Done: -815.345347885 Eh
Zero-point correction 0.182249 Eh
Thermal correction to Energy 0.199357 Eh
Thermal correction to Enthalpy 0.200302 Eh
Thermal correction to Gibbs Free Energy 0.134750 Eh
Sum of electronic and zero-point Energies -815.163099 Eh
Sum of electronic and thermal Energies -815.145991 Eh
Sum of electronic and thermal Enthalpies -815.145046 Eh
Sum of electronic and thermal Free Energies -815.210598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4600 2.9656 0.0199 3.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2398 -116.0095 -132.6110 -22.4471 -0.0377 0.0094

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