GENERAL INFO

Title: 000080578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Br 1 N 3 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: -482.384769147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 -6.9160 -0.0030 6.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4008 -56.4656 -68.6668 8.6150 -0.0003 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -482.384770259 Eh
Zero-point correction 0.091196 Eh
Thermal correction to Energy 0.100501 Eh
Thermal correction to Enthalpy 0.101445 Eh
Thermal correction to Gibbs Free Energy 0.055831 Eh
Sum of electronic and zero-point Energies -482.293574 Eh
Sum of electronic and thermal Energies -482.284269 Eh
Sum of electronic and thermal Enthalpies -482.283325 Eh
Sum of electronic and thermal Free Energies -482.328940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6129 6.9205 0.0030 6.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5315 -56.7186 -68.6668 -2.7509 0.0027 -0.0016

Report data Creative Commons License
This HTML file Creative Commons License