GENERAL INFO

Title: 000292744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5O5
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: -1152.73878440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1786 -1.6326 0.9943 2.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3604 -144.4922 -131.1598 7.2236 3.3423 -1.1847

JOB |

Energies

Energy Value Units
SCF Done: -1152.73880552 Eh
Zero-point correction 0.282838 Eh
Thermal correction to Energy 0.305046 Eh
Thermal correction to Enthalpy 0.305990 Eh
Thermal correction to Gibbs Free Energy 0.230567 Eh
Sum of electronic and zero-point Energies -1152.455967 Eh
Sum of electronic and thermal Energies -1152.433760 Eh
Sum of electronic and thermal Enthalpies -1152.432815 Eh
Sum of electronic and thermal Free Energies -1152.508238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3151 1.3742 -1.0726 2.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7725 -143.1040 -131.2214 -10.7609 -2.0517 -0.1143

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