GENERAL INFO

Title: 000240897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4BrN3O2
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: -482.359162962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2650 -0.0759 -0.0015 5.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8940 -76.9160 -68.7639 14.7361 0.0012 -0.0062

JOB |

Energies

Energy Value Units
SCF Done: -482.359151921 Eh
Zero-point correction 0.090108 Eh
Thermal correction to Energy 0.099371 Eh
Thermal correction to Enthalpy 0.100315 Eh
Thermal correction to Gibbs Free Energy 0.054843 Eh
Sum of electronic and zero-point Energies -482.269044 Eh
Sum of electronic and thermal Energies -482.259781 Eh
Sum of electronic and thermal Enthalpies -482.258837 Eh
Sum of electronic and thermal Free Energies -482.304309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2592 -0.2566 0.0015 5.2655

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5300 -77.8803 -68.7639 -13.3481 -0.0017 0.0062

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