GENERAL INFO

Title: 000251737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Br2N5
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: -686.159327620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1508 0.3481 -0.0393 4.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2398 -97.8582 -123.9658 -3.1666 -0.5084 5.0347

JOB |

Energies

Energy Value Units
SCF Done: -686.159362797 Eh
Zero-point correction 0.184999 Eh
Thermal correction to Energy 0.200926 Eh
Thermal correction to Enthalpy 0.201870 Eh
Thermal correction to Gibbs Free Energy 0.139072 Eh
Sum of electronic and zero-point Energies -685.974364 Eh
Sum of electronic and thermal Energies -685.958437 Eh
Sum of electronic and thermal Enthalpies -685.957493 Eh
Sum of electronic and thermal Free Energies -686.020291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1386 0.4666 0.0128 4.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9020 -95.9678 -124.8947 1.6144 -0.0387 -0.0337

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