GENERAL INFO

Title: 000248924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9Br2N3O4
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: -915.437791225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7110 2.6837 -5.1241 6.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4703 -130.2600 -131.9262 -10.3246 10.1403 -5.9474

JOB |

Energies

Energy Value Units
SCF Done: -915.437752024 Eh
Zero-point correction 0.196290 Eh
Thermal correction to Energy 0.215029 Eh
Thermal correction to Enthalpy 0.215973 Eh
Thermal correction to Gibbs Free Energy 0.146664 Eh
Sum of electronic and zero-point Energies -915.241462 Eh
Sum of electronic and thermal Energies -915.222723 Eh
Sum of electronic and thermal Enthalpies -915.221779 Eh
Sum of electronic and thermal Free Energies -915.291088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9842 5.1451 -2.4451 6.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3615 -126.7855 -134.7962 -19.9652 3.4462 -3.7639

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