GENERAL INFO

Title: 000278274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4BrNO5
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: -750.472515627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2640 2.6368 -0.6881 6.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8720 -103.9652 -92.3205 0.7096 5.7337 -0.6232

JOB |

Energies

Energy Value Units
SCF Done: -750.472450007 Eh
Zero-point correction 0.111574 Eh
Thermal correction to Energy 0.124915 Eh
Thermal correction to Enthalpy 0.125860 Eh
Thermal correction to Gibbs Free Energy 0.068703 Eh
Sum of electronic and zero-point Energies -750.360876 Eh
Sum of electronic and thermal Energies -750.347535 Eh
Sum of electronic and thermal Enthalpies -750.346590 Eh
Sum of electronic and thermal Free Energies -750.403747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8581 -6.1460 -0.8496 6.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9402 -100.8408 -92.5182 9.2753 -3.9099 -4.0389

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