GENERAL INFO

Title: 000263613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9BrN2O5
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: -884.347546211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3826 -2.5585 3.3907 5.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5758 -110.5476 -115.1576 -2.0791 2.8092 7.7347

JOB |

Energies

Energy Value Units
SCF Done: -884.347536705 Eh
Zero-point correction 0.184615 Eh
Thermal correction to Energy 0.201416 Eh
Thermal correction to Enthalpy 0.202360 Eh
Thermal correction to Gibbs Free Energy 0.133722 Eh
Sum of electronic and zero-point Energies -884.162922 Eh
Sum of electronic and thermal Energies -884.146120 Eh
Sum of electronic and thermal Enthalpies -884.145176 Eh
Sum of electronic and thermal Free Energies -884.213815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5565 -4.0684 0.5325 5.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4585 -121.8328 -105.0438 -1.0669 0.2154 2.1135

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