GENERAL INFO

Title: 000231259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrN3O6
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: -1127.67213150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9307 2.2617 -1.0196 6.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9929 -154.7102 -148.9313 -1.7587 -1.0360 9.1273

JOB |

Energies

Energy Value Units
SCF Done: -1127.67218166 Eh
Zero-point correction 0.200179 Eh
Thermal correction to Energy 0.219990 Eh
Thermal correction to Enthalpy 0.220934 Eh
Thermal correction to Gibbs Free Energy 0.147956 Eh
Sum of electronic and zero-point Energies -1127.472003 Eh
Sum of electronic and thermal Energies -1127.452192 Eh
Sum of electronic and thermal Enthalpies -1127.451248 Eh
Sum of electronic and thermal Free Energies -1127.524225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0819 2.0769 0.1691 6.4289

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7600 -160.7979 -142.4807 -2.0992 -1.2785 2.4773

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