GENERAL INFO

Title: 000085841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Br 1 N 2 O 1
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: -392.315760377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7556 0.8308 -4.5541 7.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6072 -62.4007 -65.0316 -2.9441 -2.0211 -1.8285

JOB |

Energies

Energy Value Units
SCF Done: -392.315745704 Eh
Zero-point correction 0.116283 Eh
Thermal correction to Energy 0.126966 Eh
Thermal correction to Enthalpy 0.127910 Eh
Thermal correction to Gibbs Free Energy 0.078416 Eh
Sum of electronic and zero-point Energies -392.199462 Eh
Sum of electronic and thermal Energies -392.188780 Eh
Sum of electronic and thermal Enthalpies -392.187836 Eh
Sum of electronic and thermal Free Energies -392.237330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5450 -4.9720 3.0299 7.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7320 -73.4490 -61.4023 2.1565 3.1395 1.4206

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