GENERAL INFO

Title: 000143389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Br 1 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: -333.199546061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8274 -6.5413 -0.0111 6.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2235 -60.5239 -56.6607 -0.2777 0.0024 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -333.199579093 Eh
Zero-point correction 0.101870 Eh
Thermal correction to Energy 0.110204 Eh
Thermal correction to Enthalpy 0.111149 Eh
Thermal correction to Gibbs Free Energy 0.067673 Eh
Sum of electronic and zero-point Energies -333.097709 Eh
Sum of electronic and thermal Energies -333.089375 Eh
Sum of electronic and thermal Enthalpies -333.088430 Eh
Sum of electronic and thermal Free Energies -333.131906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5209 6.6192 -0.0058 6.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6127 -62.2009 -56.6611 -6.2397 0.0018 -0.0074

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