GENERAL INFO

Title: 000263228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H4BrN3O7
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: -1200.30710635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2749 0.5356 -0.9086 1.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2999 -163.2247 -142.1305 -3.4175 4.7985 -2.7649

JOB |

Energies

Energy Value Units
SCF Done: -1200.30712617 Eh
Zero-point correction 0.158605 Eh
Thermal correction to Energy 0.178235 Eh
Thermal correction to Enthalpy 0.179179 Eh
Thermal correction to Gibbs Free Energy 0.108113 Eh
Sum of electronic and zero-point Energies -1200.148522 Eh
Sum of electronic and thermal Energies -1200.128891 Eh
Sum of electronic and thermal Enthalpies -1200.127947 Eh
Sum of electronic and thermal Free Energies -1200.199014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3164 0.5999 -0.8524 1.0893

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7509 -163.7386 -142.9838 -5.4757 4.3713 -4.0282

Report data Creative Commons License
This HTML file Creative Commons License