GENERAL INFO

Title: 000143392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 1 N 3
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: -293.949068889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0113 -0.0403 0.0010 5.0115

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2433 -53.5120 -50.6087 2.6422 -0.0047 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -293.949066805 Eh
Zero-point correction 0.074882 Eh
Thermal correction to Energy 0.081495 Eh
Thermal correction to Enthalpy 0.082439 Eh
Thermal correction to Gibbs Free Energy 0.042657 Eh
Sum of electronic and zero-point Energies -293.874185 Eh
Sum of electronic and thermal Energies -293.867572 Eh
Sum of electronic and thermal Enthalpies -293.866628 Eh
Sum of electronic and thermal Free Energies -293.906410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9827 -0.5354 0.0002 5.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3141 -54.0815 -50.6088 -1.2603 0.0002 -0.0020

Report data Creative Commons License
This HTML file Creative Commons License