GENERAL INFO

Title: 000292759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N5O8
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: -1455.54052047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3836 0.9891 -6.1433 13.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.6153 -155.6063 -152.0844 8.5358 -0.7436 13.6034

JOB |

Energies

Energy Value Units
SCF Done: -1455.54055866 Eh
Zero-point correction 0.326578 Eh
Thermal correction to Energy 0.353264 Eh
Thermal correction to Enthalpy 0.354208 Eh
Thermal correction to Gibbs Free Energy 0.265865 Eh
Sum of electronic and zero-point Energies -1455.213981 Eh
Sum of electronic and thermal Energies -1455.187295 Eh
Sum of electronic and thermal Enthalpies -1455.186351 Eh
Sum of electronic and thermal Free Energies -1455.274693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2383 7.7713 2.3187 13.8589

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1510 -149.2920 -160.8753 -15.2527 9.5511 -10.3158

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