GENERAL INFO

Title: 000241892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrN4O
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: -655.119846037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1297 -1.9215 -1.1735 6.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9956 -98.4060 -96.5801 -2.4978 6.0613 -2.1798

JOB |

Energies

Energy Value Units
SCF Done: -655.119893931 Eh
Zero-point correction 0.177212 Eh
Thermal correction to Energy 0.189542 Eh
Thermal correction to Enthalpy 0.190486 Eh
Thermal correction to Gibbs Free Energy 0.136086 Eh
Sum of electronic and zero-point Energies -654.942682 Eh
Sum of electronic and thermal Energies -654.930352 Eh
Sum of electronic and thermal Enthalpies -654.929408 Eh
Sum of electronic and thermal Free Energies -654.983808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3558 1.1279 0.9845 6.5298

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0811 -99.0030 -94.4989 -1.8470 -6.0701 -2.0913

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