GENERAL INFO

Title: 000092628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -560.842842689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9880 -0.9075 0.7469 11.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9615 -66.3568 -83.2054 -16.9643 -1.2179 -1.4551

JOB |

Energies

Energy Value Units
SCF Done: -560.842861224 Eh
Zero-point correction 0.139588 Eh
Thermal correction to Energy 0.152061 Eh
Thermal correction to Enthalpy 0.153005 Eh
Thermal correction to Gibbs Free Energy 0.097767 Eh
Sum of electronic and zero-point Energies -560.703274 Eh
Sum of electronic and thermal Energies -560.690801 Eh
Sum of electronic and thermal Enthalpies -560.689856 Eh
Sum of electronic and thermal Free Energies -560.745094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7871 -0.1116 0.6548 14.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.5600 -76.2089 -77.5583 -4.0405 11.7929 -4.0786

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