GENERAL INFO

Title: 000237008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5BrClN3
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: -830.682341950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5041 2.2121 0.0002 3.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8244 -76.0729 -75.6911 -3.6660 -0.0028 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -830.682341017 Eh
Zero-point correction 0.099272 Eh
Thermal correction to Energy 0.109198 Eh
Thermal correction to Enthalpy 0.110142 Eh
Thermal correction to Gibbs Free Energy 0.062705 Eh
Sum of electronic and zero-point Energies -830.583069 Eh
Sum of electronic and thermal Energies -830.573143 Eh
Sum of electronic and thermal Enthalpies -830.572199 Eh
Sum of electronic and thermal Free Energies -830.619636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5196 -2.1944 0.0012 3.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6313 -75.2942 -75.6911 -1.5001 -0.0055 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License