GENERAL INFO

Title: 000188959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 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: -1076.68548994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.3181 7.6970 0.1188 16.2562

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7053 -112.4084 -125.7215 -30.8511 -0.8325 4.6873

JOB |

Energies

Energy Value Units
SCF Done: -1076.68550399 Eh
Zero-point correction 0.273565 Eh
Thermal correction to Energy 0.293949 Eh
Thermal correction to Enthalpy 0.294893 Eh
Thermal correction to Gibbs Free Energy 0.223896 Eh
Sum of electronic and zero-point Energies -1076.411939 Eh
Sum of electronic and thermal Energies -1076.391555 Eh
Sum of electronic and thermal Enthalpies -1076.390611 Eh
Sum of electronic and thermal Free Energies -1076.461608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9770 8.2555 -0.8593 16.2557

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5806 -115.8569 -126.6795 -34.4770 3.0595 3.9636

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