GENERAL INFO

Title: 000143394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77975
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: -333.211366563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4339 0.8603 -0.0002 5.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0426 -58.3893 -56.6619 -0.8168 0.0005 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -333.211363408 Eh
Zero-point correction 0.101815 Eh
Thermal correction to Energy 0.109540 Eh
Thermal correction to Enthalpy 0.110485 Eh
Thermal correction to Gibbs Free Energy 0.067982 Eh
Sum of electronic and zero-point Energies -333.109548 Eh
Sum of electronic and thermal Energies -333.101823 Eh
Sum of electronic and thermal Enthalpies -333.100879 Eh
Sum of electronic and thermal Free Energies -333.143381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4438 0.7956 -0.0005 5.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9395 -58.4190 -56.6618 -1.4153 0.0019 0.0016

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