GENERAL INFO

Title: 000294510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186200
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: -488.586199510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1729 -2.0530 -0.7779 2.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9429 -73.2428 -67.8212 -8.0719 1.8735 0.0934

JOB |

Energies

Energy Value Units
SCF Done: -488.586238780 Eh
Zero-point correction 0.132476 Eh
Thermal correction to Energy 0.143937 Eh
Thermal correction to Enthalpy 0.144882 Eh
Thermal correction to Gibbs Free Energy 0.091895 Eh
Sum of electronic and zero-point Energies -488.453762 Eh
Sum of electronic and thermal Energies -488.442301 Eh
Sum of electronic and thermal Enthalpies -488.441357 Eh
Sum of electronic and thermal Free Energies -488.494344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4353 -1.9324 0.9623 2.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9468 -71.4734 -67.0290 9.4561 -0.0734 1.2474

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