GENERAL INFO

Title: 000146701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 1 N 3 O 2
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: -636.907397116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5914 -1.5937 0.0002 1.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7583 -95.5166 -92.4712 -1.6330 0.0006 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -636.907393355 Eh
Zero-point correction 0.155612 Eh
Thermal correction to Energy 0.169003 Eh
Thermal correction to Enthalpy 0.169947 Eh
Thermal correction to Gibbs Free Energy 0.113555 Eh
Sum of electronic and zero-point Energies -636.751781 Eh
Sum of electronic and thermal Energies -636.738391 Eh
Sum of electronic and thermal Enthalpies -636.737446 Eh
Sum of electronic and thermal Free Energies -636.793839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9137 1.4335 -0.0002 1.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7338 -95.0901 -92.4711 1.6443 -0.0005 0.0012

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