GENERAL INFO

Title: 000035043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Br 2 N 5
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: -455.422387631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8030 -0.1272 -0.0006 4.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1481 -65.9706 -85.6039 -0.4026 0.0022 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -455.422381496 Eh
Zero-point correction 0.105333 Eh
Thermal correction to Energy 0.116252 Eh
Thermal correction to Enthalpy 0.117197 Eh
Thermal correction to Gibbs Free Energy 0.065610 Eh
Sum of electronic and zero-point Energies -455.317049 Eh
Sum of electronic and thermal Energies -455.306129 Eh
Sum of electronic and thermal Enthalpies -455.305185 Eh
Sum of electronic and thermal Free Energies -455.356771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8013 -0.0008 -0.1778 4.8046

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5721 -85.6038 -65.9600 0.0017 0.5284 -0.0195

Report data Creative Commons License
This HTML file Creative Commons License