GENERAL INFO

Title: 000171231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 5 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: -1227.98539450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4311 -4.1408 -3.0316 5.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3653 -144.1947 -134.8629 28.1931 -1.8359 15.8934

JOB |

Energies

Energy Value Units
SCF Done: -1227.98534843 Eh
Zero-point correction 0.289073 Eh
Thermal correction to Energy 0.311176 Eh
Thermal correction to Enthalpy 0.312121 Eh
Thermal correction to Gibbs Free Energy 0.235288 Eh
Sum of electronic and zero-point Energies -1227.696276 Eh
Sum of electronic and thermal Energies -1227.674172 Eh
Sum of electronic and thermal Enthalpies -1227.673228 Eh
Sum of electronic and thermal Free Energies -1227.750060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1160 4.2778 2.9734 5.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1588 -139.4957 -136.0595 -26.1793 3.1413 14.5104

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