GENERAL INFO

Title: 000263610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7BrN2O
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: -316.274358067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3440 -2.2484 -1.0205 2.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6193 -47.8471 -52.2060 -13.2240 0.5043 0.8111

JOB |

Energies

Energy Value Units
SCF Done: -316.274358463 Eh
Zero-point correction 0.108584 Eh
Thermal correction to Energy 0.117038 Eh
Thermal correction to Enthalpy 0.117982 Eh
Thermal correction to Gibbs Free Energy 0.072861 Eh
Sum of electronic and zero-point Energies -316.165774 Eh
Sum of electronic and thermal Energies -316.157321 Eh
Sum of electronic and thermal Enthalpies -316.156377 Eh
Sum of electronic and thermal Free Energies -316.201498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0258 -2.2499 1.0739 2.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5703 -44.6688 -52.2715 13.7257 -1.1012 -0.1083

Report data Creative Commons License
This HTML file Creative Commons License