GENERAL INFO

Title: 000020761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 1 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: -403.390610881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7470 0.0009 0.0001 4.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0760 -45.4864 -63.5520 0.0026 -0.0015 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -403.390610879 Eh
Zero-point correction 0.087061 Eh
Thermal correction to Energy 0.095156 Eh
Thermal correction to Enthalpy 0.096100 Eh
Thermal correction to Gibbs Free Energy 0.053185 Eh
Sum of electronic and zero-point Energies -403.303550 Eh
Sum of electronic and thermal Energies -403.295455 Eh
Sum of electronic and thermal Enthalpies -403.294511 Eh
Sum of electronic and thermal Free Energies -403.337426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7470 -0.0001 -0.0001 4.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5329 -45.4864 -63.5520 0.0001 0.0023 0.0016

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