GENERAL INFO

Title: 000056028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 N 2 O 3
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: -658.036203586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0953 1.5340 0.4627 1.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7556 -98.6895 -94.6522 3.1825 3.2727 -0.2004

JOB |

Energies

Energy Value Units
SCF Done: -658.036290037 Eh
Zero-point correction 0.166410 Eh
Thermal correction to Energy 0.180259 Eh
Thermal correction to Enthalpy 0.181203 Eh
Thermal correction to Gibbs Free Energy 0.124165 Eh
Sum of electronic and zero-point Energies -657.869880 Eh
Sum of electronic and thermal Energies -657.856031 Eh
Sum of electronic and thermal Enthalpies -657.855087 Eh
Sum of electronic and thermal Free Energies -657.912125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5004 1.7463 -0.6836 1.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5377 -94.9403 -95.5897 -2.8596 3.3246 -0.3658

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