GENERAL INFO

Title: 000122682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 N 4 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: -731.467485855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4056 -3.2002 -2.1030 3.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4331 -106.5321 -104.5252 -6.5099 -18.1329 -0.2586

JOB |

Energies

Energy Value Units
SCF Done: -731.467492137 Eh
Zero-point correction 0.202591 Eh
Thermal correction to Energy 0.218080 Eh
Thermal correction to Enthalpy 0.219025 Eh
Thermal correction to Gibbs Free Energy 0.156163 Eh
Sum of electronic and zero-point Energies -731.264901 Eh
Sum of electronic and thermal Energies -731.249412 Eh
Sum of electronic and thermal Enthalpies -731.248468 Eh
Sum of electronic and thermal Free Energies -731.311329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9248 -2.5353 -2.7468 3.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1268 -107.1222 -105.2734 -7.3625 -19.5514 2.2824

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