GENERAL INFO

Title: 000250717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10BrN3O2
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: -600.106329370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1838 4.6409 -0.2045 6.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6804 -96.0762 -85.8441 -8.4305 0.7089 -1.1351

JOB |

Energies

Energy Value Units
SCF Done: -600.106330712 Eh
Zero-point correction 0.173611 Eh
Thermal correction to Energy 0.187464 Eh
Thermal correction to Enthalpy 0.188409 Eh
Thermal correction to Gibbs Free Energy 0.132479 Eh
Sum of electronic and zero-point Energies -599.932719 Eh
Sum of electronic and thermal Energies -599.918866 Eh
Sum of electronic and thermal Enthalpies -599.917922 Eh
Sum of electronic and thermal Free Energies -599.973852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9485 6.8931 0.1908 6.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6047 -76.9214 -85.8284 8.2271 -0.0047 0.8658

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