GENERAL INFO

Title: 000044536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Br 1 N 3 O 4
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: -708.573023730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1725 -3.0785 0.0027 3.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5086 -76.2009 -88.3865 1.7991 -0.0078 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -708.573023819 Eh
Zero-point correction 0.107504 Eh
Thermal correction to Energy 0.118976 Eh
Thermal correction to Enthalpy 0.119920 Eh
Thermal correction to Gibbs Free Energy 0.068365 Eh
Sum of electronic and zero-point Energies -708.465520 Eh
Sum of electronic and thermal Energies -708.454048 Eh
Sum of electronic and thermal Enthalpies -708.453104 Eh
Sum of electronic and thermal Free Energies -708.504658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1547 2.8586 -0.0027 3.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8012 -77.0775 -88.3870 14.3067 0.0065 -0.0027

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