GENERAL INFO

Title: 000038309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Br 1 N 1 O 2
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: -372.992213501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6554 0.8154 1.7505 2.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4669 -54.1864 -51.3881 -4.3540 0.7913 2.9510

JOB |

Energies

Energy Value Units
SCF Done: -372.992201169 Eh
Zero-point correction 0.080077 Eh
Thermal correction to Energy 0.087319 Eh
Thermal correction to Enthalpy 0.088263 Eh
Thermal correction to Gibbs Free Energy 0.046226 Eh
Sum of electronic and zero-point Energies -372.912124 Eh
Sum of electronic and thermal Energies -372.904883 Eh
Sum of electronic and thermal Enthalpies -372.903938 Eh
Sum of electronic and thermal Free Energies -372.945975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4042 -0.9097 1.7799 2.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5185 -63.3494 -50.5217 -8.5032 -1.7637 -3.2419

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