GENERAL INFO

Title: 000279592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7BrN2O3
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: -732.805116008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1017 3.5903 0.0015 3.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4044 -103.3766 -101.6278 -26.3619 -0.0033 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -732.805170594 Eh
Zero-point correction 0.154819 Eh
Thermal correction to Energy 0.167833 Eh
Thermal correction to Enthalpy 0.168777 Eh
Thermal correction to Gibbs Free Energy 0.113836 Eh
Sum of electronic and zero-point Energies -732.650352 Eh
Sum of electronic and thermal Energies -732.637338 Eh
Sum of electronic and thermal Enthalpies -732.636394 Eh
Sum of electronic and thermal Free Energies -732.691335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8359 -2.2047 0.0015 3.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5608 -72.1940 -101.6292 -2.5909 0.0055 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License