GENERAL INFO

Title: 000284498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9BrN2O2
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: -506.757069562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4730 1.3728 -0.0311 2.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8871 -89.7150 -71.9809 1.6429 0.0506 0.7442

JOB |

Energies

Energy Value Units
SCF Done: -506.757040436 Eh
Zero-point correction 0.149220 Eh
Thermal correction to Energy 0.161629 Eh
Thermal correction to Enthalpy 0.162574 Eh
Thermal correction to Gibbs Free Energy 0.109429 Eh
Sum of electronic and zero-point Energies -506.607820 Eh
Sum of electronic and thermal Energies -506.595411 Eh
Sum of electronic and thermal Enthalpies -506.594467 Eh
Sum of electronic and thermal Free Energies -506.647611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4037 1.9725 0.0085 2.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7252 -79.3407 -71.9514 11.3351 0.0023 0.0074

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