GENERAL INFO

Title: 000276726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O5
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: -1154.01186694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4733 10.4565 5.1050 14.3943

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9216 -143.2902 -131.9754 -25.9217 -7.6610 2.8076

JOB |

Energies

Energy Value Units
SCF Done: -1154.01175528 Eh
Zero-point correction 0.308081 Eh
Thermal correction to Energy 0.329052 Eh
Thermal correction to Enthalpy 0.329996 Eh
Thermal correction to Gibbs Free Energy 0.258140 Eh
Sum of electronic and zero-point Energies -1153.703675 Eh
Sum of electronic and thermal Energies -1153.682703 Eh
Sum of electronic and thermal Enthalpies -1153.681759 Eh
Sum of electronic and thermal Free Energies -1153.753615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4706 -6.5684 7.3768 14.3942

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9930 -129.2395 -130.3597 -24.8927 11.9816 -3.6220

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