GENERAL INFO

Title: 000072209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Br 1 N 5 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: -859.409184055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8913 3.1577 0.5308 6.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8774 -113.2425 -110.7639 19.3098 4.2728 -6.4263

JOB |

Energies

Energy Value Units
SCF Done: -859.409226542 Eh
Zero-point correction 0.176894 Eh
Thermal correction to Energy 0.192059 Eh
Thermal correction to Enthalpy 0.193004 Eh
Thermal correction to Gibbs Free Energy 0.132000 Eh
Sum of electronic and zero-point Energies -859.232332 Eh
Sum of electronic and thermal Energies -859.217167 Eh
Sum of electronic and thermal Enthalpies -859.216223 Eh
Sum of electronic and thermal Free Energies -859.277227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4176 -3.9253 0.4611 6.7061

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4820 -121.2548 -110.4162 22.1220 -2.9214 7.2388

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