GENERAL INFO

Title: 000027632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Br 1 N 5 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: -825.830435516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0593 -1.6611 0.1379 3.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5315 -101.7697 -125.4535 -41.3931 2.4395 -3.2843

JOB |

Energies

Energy Value Units
SCF Done: -825.830452226 Eh
Zero-point correction 0.230776 Eh
Thermal correction to Energy 0.248255 Eh
Thermal correction to Enthalpy 0.249199 Eh
Thermal correction to Gibbs Free Energy 0.182745 Eh
Sum of electronic and zero-point Energies -825.599676 Eh
Sum of electronic and thermal Energies -825.582197 Eh
Sum of electronic and thermal Enthalpies -825.581253 Eh
Sum of electronic and thermal Free Energies -825.647707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3185 1.0605 0.0201 3.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4203 -88.1093 -125.8403 -30.9270 -0.0198 -0.0931

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