GENERAL INFO

Title: 000186383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 1 N 3 O 3
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: -712.120474715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2472 -1.3548 -1.1375 3.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8284 -101.6851 -122.4391 -12.3832 -10.2500 -15.7084

JOB |

Energies

Energy Value Units
SCF Done: -712.120462109 Eh
Zero-point correction 0.159301 Eh
Thermal correction to Energy 0.173333 Eh
Thermal correction to Enthalpy 0.174277 Eh
Thermal correction to Gibbs Free Energy 0.115332 Eh
Sum of electronic and zero-point Energies -711.961161 Eh
Sum of electronic and thermal Energies -711.947129 Eh
Sum of electronic and thermal Enthalpies -711.946185 Eh
Sum of electronic and thermal Free Energies -712.005130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0015 -2.1600 0.0179 3.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5423 -126.4834 -94.4968 24.4395 0.0222 0.0093

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