GENERAL INFO

Title: 000106483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 Br 1 N 6 O 6
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: -1449.25104422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2234 1.1054 -3.4687 11.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6156 -167.9443 -200.9486 -23.4487 -8.3271 -1.4471

JOB |

Energies

Energy Value Units
SCF Done: -1449.25110356 Eh
Zero-point correction 0.334174 Eh
Thermal correction to Energy 0.363714 Eh
Thermal correction to Enthalpy 0.364658 Eh
Thermal correction to Gibbs Free Energy 0.268419 Eh
Sum of electronic and zero-point Energies -1448.916930 Eh
Sum of electronic and thermal Energies -1448.887389 Eh
Sum of electronic and thermal Enthalpies -1448.886445 Eh
Sum of electronic and thermal Free Energies -1448.982685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1920 1.9326 3.2027 11.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6906 -189.1395 -181.7081 23.8001 -10.5804 -17.3233

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