GENERAL INFO

Title: 000260646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5BrN2O3
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: -693.589287934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1847 -0.1583 0.0001 8.1863

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1647 -94.9050 -95.5568 6.0717 0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -693.589291666 Eh
Zero-point correction 0.127962 Eh
Thermal correction to Energy 0.140031 Eh
Thermal correction to Enthalpy 0.140975 Eh
Thermal correction to Gibbs Free Energy 0.087740 Eh
Sum of electronic and zero-point Energies -693.461329 Eh
Sum of electronic and thermal Energies -693.449261 Eh
Sum of electronic and thermal Enthalpies -693.448316 Eh
Sum of electronic and thermal Free Energies -693.501552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3583 5.1567 0.0001 8.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5759 -85.7869 -95.5560 -0.9750 0.0006 0.0004

Report data Creative Commons License
This HTML file Creative Commons License