GENERAL INFO

Title: 000105522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86730
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: -1449.28326328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2946 1.3690 -1.4338 11.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.7674 -168.3512 -195.9855 -23.8538 -11.2152 2.6212

JOB |

Energies

Energy Value Units
SCF Done: -1449.28329750 Eh
Zero-point correction 0.335709 Eh
Thermal correction to Energy 0.365813 Eh
Thermal correction to Enthalpy 0.366757 Eh
Thermal correction to Gibbs Free Energy 0.268522 Eh
Sum of electronic and zero-point Energies -1448.947589 Eh
Sum of electronic and thermal Energies -1448.917485 Eh
Sum of electronic and thermal Enthalpies -1448.916541 Eh
Sum of electronic and thermal Free Energies -1449.014776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2587 -0.0662 -2.1816 11.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7587 -178.9874 -184.8003 -26.6982 -7.9584 14.7723

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