GENERAL INFO

Title: 000128594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 Br 1 N 2 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: -540.099018395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9001 -0.9218 0.0017 4.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7897 -70.4472 -71.1170 -12.2686 0.0036 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -540.099083970 Eh
Zero-point correction 0.080319 Eh
Thermal correction to Energy 0.090328 Eh
Thermal correction to Enthalpy 0.091272 Eh
Thermal correction to Gibbs Free Energy 0.042707 Eh
Sum of electronic and zero-point Energies -540.018765 Eh
Sum of electronic and thermal Energies -540.008756 Eh
Sum of electronic and thermal Enthalpies -540.007812 Eh
Sum of electronic and thermal Free Energies -540.056377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8927 -3.1163 0.0017 4.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5812 -84.2055 -71.1170 -8.2641 0.0012 0.0040

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