GENERAL INFO

Title: 000152311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 N 2 O 1
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: -507.737923656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1998 -4.5926 -0.2530 6.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2347 -71.9804 -84.4818 8.2334 0.5058 0.5465

JOB |

Energies

Energy Value Units
SCF Done: -507.737904667 Eh
Zero-point correction 0.159155 Eh
Thermal correction to Energy 0.171240 Eh
Thermal correction to Enthalpy 0.172184 Eh
Thermal correction to Gibbs Free Energy 0.119020 Eh
Sum of electronic and zero-point Energies -507.578750 Eh
Sum of electronic and thermal Energies -507.566664 Eh
Sum of electronic and thermal Enthalpies -507.565720 Eh
Sum of electronic and thermal Free Energies -507.618885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4503 4.3577 0.0364 6.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0372 -72.3330 -84.5058 -13.1981 -0.1785 0.0025

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