GENERAL INFO

Title: 000246393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9Br2N3O4
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: -839.129257210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1115 -2.6073 -1.3199 7.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3642 -142.6260 -124.0533 -4.4997 3.6927 6.0499

JOB |

Energies

Energy Value Units
SCF Done: -839.129203202 Eh
Zero-point correction 0.182860 Eh
Thermal correction to Energy 0.200350 Eh
Thermal correction to Enthalpy 0.201295 Eh
Thermal correction to Gibbs Free Energy 0.132541 Eh
Sum of electronic and zero-point Energies -838.946343 Eh
Sum of electronic and thermal Energies -838.928853 Eh
Sum of electronic and thermal Enthalpies -838.927909 Eh
Sum of electronic and thermal Free Energies -838.996663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4427 -1.0143 1.6411 7.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8965 -145.9215 -121.9651 1.3941 2.7321 -3.4616

Report data Creative Commons License
This HTML file Creative Commons License