GENERAL INFO

Title: 000288559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12BrN3O5
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: -1016.97545143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1443 -3.9695 -1.0653 5.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8317 -125.8359 -128.8968 -15.1803 9.3578 4.0084

JOB |

Energies

Energy Value Units
SCF Done: -1016.97541096 Eh
Zero-point correction 0.235118 Eh
Thermal correction to Energy 0.256190 Eh
Thermal correction to Enthalpy 0.257134 Eh
Thermal correction to Gibbs Free Energy 0.182702 Eh
Sum of electronic and zero-point Energies -1016.740293 Eh
Sum of electronic and thermal Energies -1016.719221 Eh
Sum of electronic and thermal Enthalpies -1016.718277 Eh
Sum of electronic and thermal Free Energies -1016.792709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9552 4.0556 -1.4060 5.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7279 -128.1471 -128.0567 -13.0752 -9.1774 -3.8081

Report data Creative Commons License
This HTML file Creative Commons License