GENERAL INFO

Title: 000256001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9Br2N3O2
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: -536.715423241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2949 -1.4125 -1.8151 4.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8074 -102.2896 -91.8238 -3.0801 -4.7230 1.4687

JOB |

Energies

Energy Value Units
SCF Done: -536.715376861 Eh
Zero-point correction 0.151377 Eh
Thermal correction to Energy 0.165275 Eh
Thermal correction to Enthalpy 0.166219 Eh
Thermal correction to Gibbs Free Energy 0.104713 Eh
Sum of electronic and zero-point Energies -536.564000 Eh
Sum of electronic and thermal Energies -536.550102 Eh
Sum of electronic and thermal Enthalpies -536.549158 Eh
Sum of electronic and thermal Free Energies -536.610664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1246 2.4178 0.9318 4.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4247 -92.3296 -96.8461 9.2536 3.1199 6.9687

Report data Creative Commons License
This HTML file Creative Commons License