GENERAL INFO

Title: 000233575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8BrNO3
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: -488.577804320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8438 -3.0688 0.7418 3.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7430 -80.5478 -67.1575 -0.4666 -1.1938 3.3051

JOB |

Energies

Energy Value Units
SCF Done: -488.577795518 Eh
Zero-point correction 0.132189 Eh
Thermal correction to Energy 0.143893 Eh
Thermal correction to Enthalpy 0.144837 Eh
Thermal correction to Gibbs Free Energy 0.090637 Eh
Sum of electronic and zero-point Energies -488.445607 Eh
Sum of electronic and thermal Energies -488.433903 Eh
Sum of electronic and thermal Enthalpies -488.432959 Eh
Sum of electronic and thermal Free Energies -488.487159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6980 -3.5887 0.0305 3.6561

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4556 -82.3061 -66.5614 -10.6692 -0.1000 0.0717

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