GENERAL INFO

Title: 000001694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 1 Br 4 N 3
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: -446.428430411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7902 -0.0005 0.0001 1.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4434 -112.9841 -112.1578 -0.0052 0.0004 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -446.428430411 Eh
Zero-point correction 0.063257 Eh
Thermal correction to Energy 0.075446 Eh
Thermal correction to Enthalpy 0.076390 Eh
Thermal correction to Gibbs Free Energy 0.020680 Eh
Sum of electronic and zero-point Energies -446.365173 Eh
Sum of electronic and thermal Energies -446.352985 Eh
Sum of electronic and thermal Enthalpies -446.352040 Eh
Sum of electronic and thermal Free Energies -446.407750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7902 0.0001 1.7902

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9841 -93.2678 -112.1578 -0.0001 -0.0002 0.0004

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