GENERAL INFO

Title: 000290419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10BrN3O5
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: -1091.96503967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4623 -0.4562 -2.1020 4.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6722 -143.3168 -148.3292 15.4761 0.5424 -8.3574

JOB |

Energies

Energy Value Units
SCF Done: -1091.96500540 Eh
Zero-point correction 0.226199 Eh
Thermal correction to Energy 0.246946 Eh
Thermal correction to Enthalpy 0.247890 Eh
Thermal correction to Gibbs Free Energy 0.173035 Eh
Sum of electronic and zero-point Energies -1091.738806 Eh
Sum of electronic and thermal Energies -1091.718059 Eh
Sum of electronic and thermal Enthalpies -1091.717115 Eh
Sum of electronic and thermal Free Energies -1091.791970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6379 -0.9767 -1.5567 4.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5217 -150.4569 -142.5936 13.2693 -5.3536 -9.6411

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