GENERAL INFO

Title: 000022351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19171
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: -616.732619884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2134 -2.8598 -0.9314 5.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5697 -91.4023 -106.6542 7.3568 2.5450 8.1480

JOB |

Energies

Energy Value Units
SCF Done: -616.732619854 Eh
Zero-point correction 0.147715 Eh
Thermal correction to Energy 0.162564 Eh
Thermal correction to Enthalpy 0.163508 Eh
Thermal correction to Gibbs Free Energy 0.102325 Eh
Sum of electronic and zero-point Energies -616.584905 Eh
Sum of electronic and thermal Energies -616.570056 Eh
Sum of electronic and thermal Enthalpies -616.569112 Eh
Sum of electronic and thermal Free Energies -616.630295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1653 3.0734 -0.0054 5.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8982 -87.1363 -110.1429 11.0708 0.0544 0.0582

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