GENERAL INFO

Title: 000157913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1037.45698563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2548 11.2871 0.6634 16.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6163 -116.1634 -115.3965 -9.5185 -2.1725 1.0176

JOB |

Energies

Energy Value Units
SCF Done: -1037.45698278 Eh
Zero-point correction 0.246593 Eh
Thermal correction to Energy 0.265016 Eh
Thermal correction to Enthalpy 0.265960 Eh
Thermal correction to Gibbs Free Energy 0.199241 Eh
Sum of electronic and zero-point Energies -1037.210389 Eh
Sum of electronic and thermal Energies -1037.191967 Eh
Sum of electronic and thermal Enthalpies -1037.191023 Eh
Sum of electronic and thermal Free Energies -1037.257741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1861 11.3807 0.0238 16.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1592 -116.8576 -115.5026 -11.8364 -0.4929 2.1121

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