GENERAL INFO

Title: 000084798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Br 1 N 3 O 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: -518.265002666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2021 0.0005 -0.0013 0.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1448 -72.2231 -64.6129 -0.0006 0.0091 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -518.265002664 Eh
Zero-point correction 0.066914 Eh
Thermal correction to Energy 0.075529 Eh
Thermal correction to Enthalpy 0.076473 Eh
Thermal correction to Gibbs Free Energy 0.031768 Eh
Sum of electronic and zero-point Energies -518.198088 Eh
Sum of electronic and thermal Energies -518.189474 Eh
Sum of electronic and thermal Enthalpies -518.188530 Eh
Sum of electronic and thermal Free Energies -518.233235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2021 -0.0005 -0.0013 0.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8214 -72.2231 -64.6129 -0.0002 -0.0081 0.0043

Report data Creative Commons License
This HTML file Creative Commons License