GENERAL INFO

Title: 000292741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180928
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: -1152.73803081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3745 -5.3350 0.1071 6.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5780 -130.9323 -131.0231 20.1854 6.2511 -0.1644

JOB |

Energies

Energy Value Units
SCF Done: -1152.73807398 Eh
Zero-point correction 0.282883 Eh
Thermal correction to Energy 0.305343 Eh
Thermal correction to Enthalpy 0.306287 Eh
Thermal correction to Gibbs Free Energy 0.230220 Eh
Sum of electronic and zero-point Energies -1152.455191 Eh
Sum of electronic and thermal Energies -1152.432731 Eh
Sum of electronic and thermal Enthalpies -1152.431787 Eh
Sum of electronic and thermal Free Energies -1152.507854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6710 4.9761 -1.0109 6.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1070 -128.7893 -131.2479 -21.2731 -1.9919 0.4174

Report data Creative Commons License
This HTML file Creative Commons License