GENERAL INFO

Title: 000247572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5BrN2O3
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: -617.481657273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9497 1.1642 -1.8581 2.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8919 -71.7485 -85.6156 14.4154 8.5534 1.2830

JOB |

Energies

Energy Value Units
SCF Done: -617.481623685 Eh
Zero-point correction 0.115860 Eh
Thermal correction to Energy 0.127680 Eh
Thermal correction to Enthalpy 0.128624 Eh
Thermal correction to Gibbs Free Energy 0.075777 Eh
Sum of electronic and zero-point Energies -617.365763 Eh
Sum of electronic and thermal Energies -617.353944 Eh
Sum of electronic and thermal Enthalpies -617.353000 Eh
Sum of electronic and thermal Free Energies -617.405847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0399 0.7156 1.9838 2.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9156 -68.8939 -86.1997 -12.4781 6.2547 1.6363

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