GENERAL INFO

Title: 000031194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Br 1 N 3 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: -787.094063691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5092 -5.8869 1.7852 8.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0419 -106.4577 -100.1303 13.2119 -6.4575 -2.6593

JOB |

Energies

Energy Value Units
SCF Done: -787.094072445 Eh
Zero-point correction 0.164439 Eh
Thermal correction to Energy 0.179176 Eh
Thermal correction to Enthalpy 0.180120 Eh
Thermal correction to Gibbs Free Energy 0.119344 Eh
Sum of electronic and zero-point Energies -786.929633 Eh
Sum of electronic and thermal Energies -786.914897 Eh
Sum of electronic and thermal Enthalpies -786.913953 Eh
Sum of electronic and thermal Free Energies -786.974728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5646 -5.6692 2.2571 8.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5104 -107.6890 -98.7028 7.6903 -2.6264 -4.1888

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