GENERAL INFO

Title: 000284682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12BrN3O2
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: -715.328358408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4467 -0.9299 -1.8588 10.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6735 -102.6415 -106.4635 1.4827 -14.2569 -5.0475

JOB |

Energies

Energy Value Units
SCF Done: -715.328312434 Eh
Zero-point correction 0.210808 Eh
Thermal correction to Energy 0.227051 Eh
Thermal correction to Enthalpy 0.227995 Eh
Thermal correction to Gibbs Free Energy 0.164345 Eh
Sum of electronic and zero-point Energies -715.117504 Eh
Sum of electronic and thermal Energies -715.101262 Eh
Sum of electronic and thermal Enthalpies -715.100317 Eh
Sum of electronic and thermal Free Energies -715.163968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7064 4.0297 1.7340 10.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2714 -96.3185 -102.6396 -13.9904 -0.7317 -2.8239

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