GENERAL INFO

Title: 000084757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Br 1 N 2 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: -466.344543029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2726 5.2665 -0.0021 5.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3897 -62.0415 -67.2898 -6.5082 0.0010 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -466.344545955 Eh
Zero-point correction 0.101728 Eh
Thermal correction to Energy 0.110442 Eh
Thermal correction to Enthalpy 0.111387 Eh
Thermal correction to Gibbs Free Energy 0.066705 Eh
Sum of electronic and zero-point Energies -466.242818 Eh
Sum of electronic and thermal Energies -466.234103 Eh
Sum of electronic and thermal Enthalpies -466.233159 Eh
Sum of electronic and thermal Free Energies -466.277841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2109 5.2693 0.0021 5.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8849 -62.1632 -67.2899 1.9868 -0.0008 -0.0022

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