GENERAL INFO

Title: 000099528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 N 4 O 5
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: -994.918407702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9962 -1.4783 2.0602 11.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2942 -130.9837 -115.3437 7.8909 19.7295 1.3417

JOB |

Energies

Energy Value Units
SCF Done: -994.918378296 Eh
Zero-point correction 0.219413 Eh
Thermal correction to Energy 0.238031 Eh
Thermal correction to Enthalpy 0.238975 Eh
Thermal correction to Gibbs Free Energy 0.169600 Eh
Sum of electronic and zero-point Energies -994.698966 Eh
Sum of electronic and thermal Energies -994.680347 Eh
Sum of electronic and thermal Enthalpies -994.679403 Eh
Sum of electronic and thermal Free Energies -994.748779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9656 -1.7745 1.9880 11.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8099 -134.7719 -114.1133 -15.7784 -20.6804 -4.2204

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