GENERAL INFO

Title: 000064127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 N 4 O 2
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: -692.267360772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6456 0.6728 0.0001 2.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4505 -99.3613 -95.3544 4.1037 -0.0024 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -692.267360143 Eh
Zero-point correction 0.173287 Eh
Thermal correction to Energy 0.187295 Eh
Thermal correction to Enthalpy 0.188240 Eh
Thermal correction to Gibbs Free Energy 0.131549 Eh
Sum of electronic and zero-point Energies -692.094073 Eh
Sum of electronic and thermal Energies -692.080065 Eh
Sum of electronic and thermal Enthalpies -692.079121 Eh
Sum of electronic and thermal Free Energies -692.135811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5588 0.9520 -0.0001 2.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7053 -98.3414 -95.3543 -3.7558 -0.0028 0.0018

Report data Creative Commons License
This HTML file Creative Commons License