GENERAL INFO

Title: 000027675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Br 3 N 5
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: -468.182183255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1472 0.0534 0.0988 5.1484

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9899 -80.2501 -98.9309 0.1128 0.8066 0.1699

JOB |

Energies

Energy Value Units
SCF Done: -468.182193815 Eh
Zero-point correction 0.094012 Eh
Thermal correction to Energy 0.106690 Eh
Thermal correction to Enthalpy 0.107634 Eh
Thermal correction to Gibbs Free Energy 0.050628 Eh
Sum of electronic and zero-point Energies -468.088182 Eh
Sum of electronic and thermal Energies -468.075504 Eh
Sum of electronic and thermal Enthalpies -468.074559 Eh
Sum of electronic and thermal Free Energies -468.131566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1443 0.0053 -0.2050 5.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9393 -80.2472 -98.9460 -0.0026 0.1708 -0.0198

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