GENERAL INFO

Title: 000238017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11BrN4
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: -657.333721801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4889 1.7472 -0.1077 3.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2794 -80.0064 -109.2211 -3.6963 0.1521 0.5861

JOB |

Energies

Energy Value Units
SCF Done: -657.333761477 Eh
Zero-point correction 0.204997 Eh
Thermal correction to Energy 0.219006 Eh
Thermal correction to Enthalpy 0.219950 Eh
Thermal correction to Gibbs Free Energy 0.162341 Eh
Sum of electronic and zero-point Energies -657.128764 Eh
Sum of electronic and thermal Energies -657.114756 Eh
Sum of electronic and thermal Enthalpies -657.113811 Eh
Sum of electronic and thermal Free Energies -657.171420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6235 -1.5408 0.0258 3.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8043 -79.3334 -109.2282 -1.2078 0.0812 0.0735

Report data Creative Commons License
This HTML file Creative Commons License