GENERAL INFO

Title: 000267625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H6BrN3O5
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: -975.319516678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1653 2.7611 0.4815 4.2278

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4971 -134.7946 -127.9156 3.4777 -1.0659 3.1691

JOB |

Energies

Energy Value Units
SCF Done: -975.319528067 Eh
Zero-point correction 0.163870 Eh
Thermal correction to Energy 0.180987 Eh
Thermal correction to Enthalpy 0.181931 Eh
Thermal correction to Gibbs Free Energy 0.115687 Eh
Sum of electronic and zero-point Energies -975.155658 Eh
Sum of electronic and thermal Energies -975.138541 Eh
Sum of electronic and thermal Enthalpies -975.137597 Eh
Sum of electronic and thermal Free Energies -975.203841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7297 -1.9075 0.5729 4.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8198 -137.2828 -127.6523 -3.1240 0.8315 -2.6636

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