GENERAL INFO

Title: 000241125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H3BrClN3O
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: -866.561957974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7281 6.9690 0.0017 9.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4924 -80.5785 -74.9346 -4.7972 -0.0064 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -866.561936979 Eh
Zero-point correction 0.075612 Eh
Thermal correction to Energy 0.085445 Eh
Thermal correction to Enthalpy 0.086389 Eh
Thermal correction to Gibbs Free Energy 0.038824 Eh
Sum of electronic and zero-point Energies -866.486325 Eh
Sum of electronic and thermal Energies -866.476492 Eh
Sum of electronic and thermal Enthalpies -866.475548 Eh
Sum of electronic and thermal Free Energies -866.523113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0758 6.6683 0.0020 9.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0734 -84.0256 -74.9348 -7.7065 -0.0112 -0.0014

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