GENERAL INFO

Title: 000250724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12BrN3O3
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: -714.518736388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2147 -3.1107 -1.6374 5.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0980 -90.9142 -101.7281 19.9863 6.2666 -3.8588

JOB |

Energies

Energy Value Units
SCF Done: -714.518715282 Eh
Zero-point correction 0.206555 Eh
Thermal correction to Energy 0.222345 Eh
Thermal correction to Enthalpy 0.223289 Eh
Thermal correction to Gibbs Free Energy 0.161754 Eh
Sum of electronic and zero-point Energies -714.312161 Eh
Sum of electronic and thermal Energies -714.296370 Eh
Sum of electronic and thermal Enthalpies -714.295426 Eh
Sum of electronic and thermal Free Energies -714.356961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4280 -5.2045 -1.6900 5.4887

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0096 -81.7116 -101.8916 -7.4249 8.4860 3.0567

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