GENERAL INFO

Title: 000022219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -468.447212300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2056 -1.9991 -0.3649 2.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5584 -70.1304 -74.9460 3.3547 -0.2500 -3.1918

JOB |

Energies

Energy Value Units
SCF Done: -468.447232740 Eh
Zero-point correction 0.131146 Eh
Thermal correction to Energy 0.141882 Eh
Thermal correction to Enthalpy 0.142827 Eh
Thermal correction to Gibbs Free Energy 0.092947 Eh
Sum of electronic and zero-point Energies -468.316087 Eh
Sum of electronic and thermal Energies -468.305350 Eh
Sum of electronic and thermal Enthalpies -468.304406 Eh
Sum of electronic and thermal Free Energies -468.354285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2705 -1.9770 0.4359 2.0425

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8171 -70.6145 -75.2306 -5.4818 0.2685 3.2585

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