GENERAL INFO

Title: 000035012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 1 N 4 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: -653.941160380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7443 1.7106 -0.0003 1.8655

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5462 -102.4761 -88.8454 14.4395 -0.0011 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -653.941148402 Eh
Zero-point correction 0.152354 Eh
Thermal correction to Energy 0.164227 Eh
Thermal correction to Enthalpy 0.165172 Eh
Thermal correction to Gibbs Free Energy 0.112230 Eh
Sum of electronic and zero-point Energies -653.788794 Eh
Sum of electronic and thermal Energies -653.776921 Eh
Sum of electronic and thermal Enthalpies -653.775977 Eh
Sum of electronic and thermal Free Energies -653.828919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2936 1.8422 0.0003 1.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0322 -91.3063 -88.8467 -19.8520 -0.0014 -0.0008

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