GENERAL INFO

Title: 000288035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7BrN2O2
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: -467.506035582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8305 -1.9081 0.0029 4.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5522 -73.7409 -65.9477 12.4430 0.0050 -0.0143

JOB |

Energies

Energy Value Units
SCF Done: -467.506047345 Eh
Zero-point correction 0.122046 Eh
Thermal correction to Energy 0.132535 Eh
Thermal correction to Enthalpy 0.133479 Eh
Thermal correction to Gibbs Free Energy 0.085250 Eh
Sum of electronic and zero-point Energies -467.384001 Eh
Sum of electronic and thermal Energies -467.373512 Eh
Sum of electronic and thermal Enthalpies -467.372568 Eh
Sum of electronic and thermal Free Energies -467.420797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2555 0.4509 0.0007 4.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0590 -80.8827 -65.9482 7.9656 0.0017 0.0015

Report data Creative Commons License
This HTML file Creative Commons License