GENERAL INFO

Title: 000192912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 1 Br 2 N 3 O 3
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: -530.991986541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1754 0.0006 0.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0387 -84.1793 -78.9193 -0.0001 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -530.991986541 Eh
Zero-point correction 0.055365 Eh
Thermal correction to Energy 0.065611 Eh
Thermal correction to Enthalpy 0.066555 Eh
Thermal correction to Gibbs Free Energy 0.016852 Eh
Sum of electronic and zero-point Energies -530.936622 Eh
Sum of electronic and thermal Energies -530.926375 Eh
Sum of electronic and thermal Enthalpies -530.925431 Eh
Sum of electronic and thermal Free Energies -530.975134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1754 -0.0006 0.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0387 -83.9894 -78.9193 0.0000 0.0002 0.0005

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