GENERAL INFO

Title: 000260564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159412
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: -482.330726860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2387 -0.9905 -0.0010 1.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1592 -65.1539 -65.4204 5.3977 -0.0036 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -482.330725055 Eh
Zero-point correction 0.089320 Eh
Thermal correction to Energy 0.098724 Eh
Thermal correction to Enthalpy 0.099668 Eh
Thermal correction to Gibbs Free Energy 0.052794 Eh
Sum of electronic and zero-point Energies -482.241406 Eh
Sum of electronic and thermal Energies -482.232001 Eh
Sum of electronic and thermal Enthalpies -482.231057 Eh
Sum of electronic and thermal Free Energies -482.277931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1634 -1.0780 -0.0012 1.5860

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3367 -65.9452 -65.4202 5.1219 -0.0046 -0.0039

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