GENERAL INFO

Title: 000013927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -827.674924095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8088 -4.0410 3.7840 5.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5313 -110.1262 -110.8073 10.7520 10.9673 -6.6110

JOB |

Energies

Energy Value Units
SCF Done: -827.674918151 Eh
Zero-point correction 0.215954 Eh
Thermal correction to Energy 0.232709 Eh
Thermal correction to Enthalpy 0.233653 Eh
Thermal correction to Gibbs Free Energy 0.170225 Eh
Sum of electronic and zero-point Energies -827.458964 Eh
Sum of electronic and thermal Energies -827.442209 Eh
Sum of electronic and thermal Enthalpies -827.441265 Eh
Sum of electronic and thermal Free Energies -827.504693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6175 -3.3877 4.4092 5.5946

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2574 -121.0156 -108.8697 -1.2557 8.1655 -7.6081

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