GENERAL INFO

Title: 000248867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N5O8
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: -1494.85431629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4056 -9.7052 3.5019 14.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6803 -143.7151 -172.2056 34.7445 6.3214 -2.1230

JOB |

Energies

Energy Value Units
SCF Done: -1494.85431020 Eh
Zero-point correction 0.356255 Eh
Thermal correction to Energy 0.385487 Eh
Thermal correction to Enthalpy 0.386431 Eh
Thermal correction to Gibbs Free Energy 0.291555 Eh
Sum of electronic and zero-point Energies -1494.498056 Eh
Sum of electronic and thermal Energies -1494.468823 Eh
Sum of electronic and thermal Enthalpies -1494.467879 Eh
Sum of electronic and thermal Free Energies -1494.562755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6483 10.0306 -4.5826 14.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.6889 -152.9181 -171.7000 -42.7830 -1.8428 -6.4682

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