GENERAL INFO

Title: 000277152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6BrN3O7
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: -1163.42101936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5514 0.3263 -5.0168 6.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0029 -163.0251 -138.5374 8.5122 11.9674 -6.4010

JOB |

Energies

Energy Value Units
SCF Done: -1163.42101719 Eh
Zero-point correction 0.174017 Eh
Thermal correction to Energy 0.194080 Eh
Thermal correction to Enthalpy 0.195024 Eh
Thermal correction to Gibbs Free Energy 0.120434 Eh
Sum of electronic and zero-point Energies -1163.247000 Eh
Sum of electronic and thermal Energies -1163.226937 Eh
Sum of electronic and thermal Enthalpies -1163.225993 Eh
Sum of electronic and thermal Free Energies -1163.300583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4758 -0.1352 -5.0930 6.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4937 -163.3026 -139.2105 11.1205 -12.5843 2.9139

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