GENERAL INFO

Title: 000167842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Br 1 N 3 O 4
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: -749.220275326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0865 -3.2426 0.2954 4.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7932 -91.2770 -94.0097 5.4010 -6.3948 2.0689

JOB |

Energies

Energy Value Units
SCF Done: -749.220244452 Eh
Zero-point correction 0.160258 Eh
Thermal correction to Energy 0.175105 Eh
Thermal correction to Enthalpy 0.176049 Eh
Thermal correction to Gibbs Free Energy 0.116083 Eh
Sum of electronic and zero-point Energies -749.059986 Eh
Sum of electronic and thermal Energies -749.045139 Eh
Sum of electronic and thermal Enthalpies -749.044195 Eh
Sum of electronic and thermal Free Energies -749.104162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3929 -3.7933 0.1289 4.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9194 -92.7808 -93.3288 2.6819 -5.3950 1.3873

Report data Creative Commons License
This HTML file Creative Commons License