GENERAL INFO

Title: 000088514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Br 1 N 5 O 3
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: -1168.57801801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9543 -0.2467 -2.2316 9.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.2461 -147.4974 -168.8002 7.1776 -15.0824 -11.8612

JOB |

Energies

Energy Value Units
SCF Done: -1168.57793707 Eh
Zero-point correction 0.308507 Eh
Thermal correction to Energy 0.333566 Eh
Thermal correction to Enthalpy 0.334511 Eh
Thermal correction to Gibbs Free Energy 0.248329 Eh
Sum of electronic and zero-point Energies -1168.269430 Eh
Sum of electronic and thermal Energies -1168.244371 Eh
Sum of electronic and thermal Enthalpies -1168.243427 Eh
Sum of electronic and thermal Free Energies -1168.329608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8901 1.2003 -2.1805 9.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7626 -142.3787 -174.2333 -0.1763 -11.8884 -4.4148

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