GENERAL INFO

Title: 000219376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4BrN3O6
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: -896.805256390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9059 -1.6324 -0.0556 1.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8714 -123.3729 -107.4514 1.6269 2.6542 -0.6660

JOB |

Energies

Energy Value Units
SCF Done: -896.805277775 Eh
Zero-point correction 0.118308 Eh
Thermal correction to Energy 0.134245 Eh
Thermal correction to Enthalpy 0.135189 Eh
Thermal correction to Gibbs Free Energy 0.072099 Eh
Sum of electronic and zero-point Energies -896.686970 Eh
Sum of electronic and thermal Energies -896.671033 Eh
Sum of electronic and thermal Enthalpies -896.670089 Eh
Sum of electronic and thermal Free Energies -896.733178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2550 -1.8497 0.0226 1.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5546 -121.4726 -107.5657 -4.8232 2.8757 -0.5609

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