GENERAL INFO

Title: 000065457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 Br 1 N 3 O 1
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: -637.919141834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0556 8.5899 0.0035 10.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6663 -89.6753 -90.9041 20.2150 0.0063 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -637.919142335 Eh
Zero-point correction 0.164637 Eh
Thermal correction to Energy 0.177178 Eh
Thermal correction to Enthalpy 0.178122 Eh
Thermal correction to Gibbs Free Energy 0.124423 Eh
Sum of electronic and zero-point Energies -637.754505 Eh
Sum of electronic and thermal Energies -637.741965 Eh
Sum of electronic and thermal Enthalpies -637.741020 Eh
Sum of electronic and thermal Free Energies -637.794719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1427 8.5277 0.0035 10.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9166 -79.9866 -90.9041 15.9215 0.0038 -0.0016

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