GENERAL INFO

Title: 000090018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 N 4 O 2
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: -770.782351564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4838 2.8107 -2.1313 3.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4266 -111.2778 -109.3509 -6.9924 8.4930 -0.3865

JOB |

Energies

Energy Value Units
SCF Done: -770.782426505 Eh
Zero-point correction 0.230902 Eh
Thermal correction to Energy 0.247961 Eh
Thermal correction to Enthalpy 0.248905 Eh
Thermal correction to Gibbs Free Energy 0.183295 Eh
Sum of electronic and zero-point Energies -770.551525 Eh
Sum of electronic and thermal Energies -770.534466 Eh
Sum of electronic and thermal Enthalpies -770.533521 Eh
Sum of electronic and thermal Free Energies -770.599132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8692 -3.2031 1.9053 3.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5633 -108.4560 -107.5972 2.5165 -3.9873 -2.9025

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