GENERAL INFO

Title: 000057390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1074.22707424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5890 -2.9012 -0.0083 3.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8446 -121.9168 -120.5701 -17.9523 -0.0287 -0.0188

JOB |

Energies

Energy Value Units
SCF Done: -1074.22707401 Eh
Zero-point correction 0.226489 Eh
Thermal correction to Energy 0.245915 Eh
Thermal correction to Enthalpy 0.246859 Eh
Thermal correction to Gibbs Free Energy 0.176407 Eh
Sum of electronic and zero-point Energies -1074.000585 Eh
Sum of electronic and thermal Energies -1073.981159 Eh
Sum of electronic and thermal Enthalpies -1073.980215 Eh
Sum of electronic and thermal Free Energies -1074.050667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5963 -2.8946 0.0046 3.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9543 -122.1649 -120.5700 17.9377 0.0078 0.0109

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