GENERAL INFO

Title: 000022354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Br 1 N 4
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: -616.729448676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2441 -0.4273 0.3506 7.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6173 -98.0192 -104.7882 -10.7658 -6.8162 8.1523

JOB |

Energies

Energy Value Units
SCF Done: -616.729460091 Eh
Zero-point correction 0.147471 Eh
Thermal correction to Energy 0.162422 Eh
Thermal correction to Enthalpy 0.163366 Eh
Thermal correction to Gibbs Free Energy 0.101684 Eh
Sum of electronic and zero-point Energies -616.581989 Eh
Sum of electronic and thermal Energies -616.567038 Eh
Sum of electronic and thermal Enthalpies -616.566094 Eh
Sum of electronic and thermal Free Energies -616.627776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1924 -1.0246 -0.0087 7.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1774 -87.2661 -110.1478 -15.6081 0.1250 -0.1339

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