GENERAL INFO

Title: 000187547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111483
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: -712.118808949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7010 2.7173 -0.7533 3.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4634 -121.7426 -98.7524 -4.8640 8.8387 12.5278

JOB |

Energies

Energy Value Units
SCF Done: -712.118769252 Eh
Zero-point correction 0.158779 Eh
Thermal correction to Energy 0.172887 Eh
Thermal correction to Enthalpy 0.173831 Eh
Thermal correction to Gibbs Free Energy 0.116004 Eh
Sum of electronic and zero-point Energies -711.959990 Eh
Sum of electronic and thermal Energies -711.945883 Eh
Sum of electronic and thermal Enthalpies -711.944938 Eh
Sum of electronic and thermal Free Energies -712.002766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4639 1.8021 0.0014 3.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2852 -117.3671 -94.4256 -25.2657 0.0016 0.0069

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