GENERAL INFO

Title: 000081494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -505.575560205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5267 3.6799 -0.0358 4.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8563 -63.2209 -73.1866 -1.2858 -0.1390 -0.0186

JOB |

Energies

Energy Value Units
SCF Done: -505.575575625 Eh
Zero-point correction 0.128948 Eh
Thermal correction to Energy 0.140100 Eh
Thermal correction to Enthalpy 0.141044 Eh
Thermal correction to Gibbs Free Energy 0.090622 Eh
Sum of electronic and zero-point Energies -505.446628 Eh
Sum of electronic and thermal Energies -505.435476 Eh
Sum of electronic and thermal Enthalpies -505.434532 Eh
Sum of electronic and thermal Free Energies -505.484953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1848 -4.3042 0.0007 4.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1778 -65.6925 -73.1852 2.8578 0.0008 0.0019

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