GENERAL INFO

Title: 000215105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrN3O2
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: -675.014822721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2453 1.6748 -1.2766 2.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4844 -96.9438 -94.2844 -5.9112 -0.5834 1.6596

JOB |

Energies

Energy Value Units
SCF Done: -675.014806270 Eh
Zero-point correction 0.163270 Eh
Thermal correction to Energy 0.176706 Eh
Thermal correction to Enthalpy 0.177651 Eh
Thermal correction to Gibbs Free Energy 0.121511 Eh
Sum of electronic and zero-point Energies -674.851536 Eh
Sum of electronic and thermal Energies -674.838100 Eh
Sum of electronic and thermal Enthalpies -674.837156 Eh
Sum of electronic and thermal Free Energies -674.893295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2424 -1.6776 1.2736 2.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6620 -97.5055 -94.2243 4.4894 2.4737 1.4708

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