GENERAL INFO

Title: 000254006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrN2O3
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: -694.730471660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3320 0.3269 1.0623 1.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7255 -95.7167 -100.1476 -5.1560 -5.7371 -7.4589

JOB |

Energies

Energy Value Units
SCF Done: -694.730460936 Eh
Zero-point correction 0.145955 Eh
Thermal correction to Energy 0.160312 Eh
Thermal correction to Enthalpy 0.161256 Eh
Thermal correction to Gibbs Free Energy 0.100868 Eh
Sum of electronic and zero-point Energies -694.584506 Eh
Sum of electronic and thermal Energies -694.570149 Eh
Sum of electronic and thermal Enthalpies -694.569205 Eh
Sum of electronic and thermal Free Energies -694.629593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2941 0.6033 -0.9458 1.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9077 -100.1201 -96.0554 7.0144 -5.3124 7.7766

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