GENERAL INFO

Title: 000247224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7BrN6
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: -497.841428852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1976 -0.0012 0.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3708 -71.0532 -72.8923 0.0013 -0.1221 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -497.841427448 Eh
Zero-point correction 0.131233 Eh
Thermal correction to Energy 0.142719 Eh
Thermal correction to Enthalpy 0.143663 Eh
Thermal correction to Gibbs Free Energy 0.093044 Eh
Sum of electronic and zero-point Energies -497.710194 Eh
Sum of electronic and thermal Energies -497.698708 Eh
Sum of electronic and thermal Enthalpies -497.697764 Eh
Sum of electronic and thermal Free Energies -497.748383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1976 -0.0006 0.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3762 -70.7099 -72.8869 -0.0001 0.0369 0.0000

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