GENERAL INFO

Title: 000250019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11BrN4O
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: -656.293984197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3858 -0.4861 0.1099 7.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3746 -99.9627 -97.7620 13.2923 0.0452 0.1433

JOB |

Energies

Energy Value Units
SCF Done: -656.293935500 Eh
Zero-point correction 0.197893 Eh
Thermal correction to Energy 0.211792 Eh
Thermal correction to Enthalpy 0.212736 Eh
Thermal correction to Gibbs Free Energy 0.155021 Eh
Sum of electronic and zero-point Energies -656.096043 Eh
Sum of electronic and thermal Energies -656.082144 Eh
Sum of electronic and thermal Enthalpies -656.081199 Eh
Sum of electronic and thermal Free Energies -656.138914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3949 -0.3412 -0.0678 7.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0329 -97.3801 -97.7625 -9.1620 -0.0762 0.0418

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