GENERAL INFO

Title: 000229345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5Br2N3O3
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: -609.465924082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9052 -4.6854 0.2972 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7408 -87.3020 -96.8831 -29.6334 -9.6729 0.0544

JOB |

Energies

Energy Value Units
SCF Done: -609.465916058 Eh
Zero-point correction 0.107963 Eh
Thermal correction to Energy 0.122658 Eh
Thermal correction to Enthalpy 0.123602 Eh
Thermal correction to Gibbs Free Energy 0.061382 Eh
Sum of electronic and zero-point Energies -609.357953 Eh
Sum of electronic and thermal Energies -609.343258 Eh
Sum of electronic and thermal Enthalpies -609.342314 Eh
Sum of electronic and thermal Free Energies -609.404534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2800 -4.9489 1.4287 6.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8617 -79.6102 -96.3310 -33.8001 -1.6006 -1.3271

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