GENERAL INFO

Title: 000026995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 N 4 O 4
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: -841.154771503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2527 -4.4522 0.0015 7.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2204 -114.6122 -105.8517 -14.3820 -0.0022 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -841.154785281 Eh
Zero-point correction 0.155978 Eh
Thermal correction to Energy 0.171817 Eh
Thermal correction to Enthalpy 0.172762 Eh
Thermal correction to Gibbs Free Energy 0.110162 Eh
Sum of electronic and zero-point Energies -840.998808 Eh
Sum of electronic and thermal Energies -840.982968 Eh
Sum of electronic and thermal Enthalpies -840.982024 Eh
Sum of electronic and thermal Free Energies -841.044623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9474 -4.8522 0.0000 7.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3011 -111.6791 -105.8511 9.9722 -0.0042 -0.0022

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