GENERAL INFO

Title: 000139707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Br 1 N 2 O 1
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: -391.139695788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2824 -4.8905 -0.0027 5.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5296 -58.1537 -61.9234 -9.6216 -0.0085 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -391.139698990 Eh
Zero-point correction 0.095970 Eh
Thermal correction to Energy 0.104608 Eh
Thermal correction to Enthalpy 0.105552 Eh
Thermal correction to Gibbs Free Energy 0.060051 Eh
Sum of electronic and zero-point Energies -391.043729 Eh
Sum of electronic and thermal Energies -391.035091 Eh
Sum of electronic and thermal Enthalpies -391.034147 Eh
Sum of electronic and thermal Free Energies -391.079648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4285 4.8194 -0.0027 5.3967

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9279 -58.9227 -61.9233 -14.3915 0.0113 0.0038

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