GENERAL INFO

Title: 000251026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3BrN2O
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: -351.876350941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5567 -1.4031 0.0003 2.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4937 -47.7097 -56.0502 -3.2998 -0.0009 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -351.876352045 Eh
Zero-point correction 0.069054 Eh
Thermal correction to Energy 0.075791 Eh
Thermal correction to Enthalpy 0.076735 Eh
Thermal correction to Gibbs Free Energy 0.036585 Eh
Sum of electronic and zero-point Energies -351.807298 Eh
Sum of electronic and thermal Energies -351.800561 Eh
Sum of electronic and thermal Enthalpies -351.799617 Eh
Sum of electronic and thermal Free Energies -351.839767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5694 1.3889 -0.0003 2.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6878 -47.7115 -56.0502 2.0715 0.0015 -0.0004

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