GENERAL INFO

Title: 000191017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Br 1 N 4 O 6
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: -1302.07121674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7695 -4.8401 -0.5457 5.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6187 -167.9873 -165.6869 14.8124 7.9243 1.7552

JOB |

Energies

Energy Value Units
SCF Done: -1302.07111299 Eh
Zero-point correction 0.325901 Eh
Thermal correction to Energy 0.351051 Eh
Thermal correction to Enthalpy 0.351995 Eh
Thermal correction to Gibbs Free Energy 0.269197 Eh
Sum of electronic and zero-point Energies -1301.745212 Eh
Sum of electronic and thermal Energies -1301.720062 Eh
Sum of electronic and thermal Enthalpies -1301.719118 Eh
Sum of electronic and thermal Free Energies -1301.801916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1476 0.5877 0.1376 5.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3634 -174.7196 -166.3422 -18.7124 -0.7912 6.0885

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