GENERAL INFO

Title: 000168120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Br 1 N 5 O 7 P 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: -1542.29356841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3122 -0.8338 -2.7374 2.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3732 -127.7791 -168.7240 -21.4043 -21.0942 -5.8909

JOB |

Energies

Energy Value Units
SCF Done: -1542.29353822 Eh
Zero-point correction 0.254700 Eh
Thermal correction to Energy 0.278980 Eh
Thermal correction to Enthalpy 0.279924 Eh
Thermal correction to Gibbs Free Energy 0.198354 Eh
Sum of electronic and zero-point Energies -1542.038838 Eh
Sum of electronic and thermal Energies -1542.014558 Eh
Sum of electronic and thermal Enthalpies -1542.013614 Eh
Sum of electronic and thermal Free Energies -1542.095184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1467 -0.4374 2.8415 2.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6472 -118.9590 -172.8576 7.2182 -22.1927 -4.1433

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