GENERAL INFO

Title: 000250831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrN5O2
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: -785.487654223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1350 1.5297 -3.7933 11.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7360 -99.0530 -111.6285 -19.1240 20.3025 -6.6702

JOB |

Energies

Energy Value Units
SCF Done: -785.487712632 Eh
Zero-point correction 0.194361 Eh
Thermal correction to Energy 0.210979 Eh
Thermal correction to Enthalpy 0.211923 Eh
Thermal correction to Gibbs Free Energy 0.147226 Eh
Sum of electronic and zero-point Energies -785.293352 Eh
Sum of electronic and thermal Energies -785.276734 Eh
Sum of electronic and thermal Enthalpies -785.275790 Eh
Sum of electronic and thermal Free Energies -785.340486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5639 -5.3564 0.6546 11.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6755 -90.5566 -107.9082 29.4863 3.7837 8.0790

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