GENERAL INFO

Title: 000206724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O3
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: -926.462853256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0469 0.3538 0.2404 5.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1963 -108.3699 -109.6806 3.1276 1.0304 0.1698

JOB |

Energies

Energy Value Units
SCF Done: -926.462834489 Eh
Zero-point correction 0.267267 Eh
Thermal correction to Energy 0.285789 Eh
Thermal correction to Enthalpy 0.286733 Eh
Thermal correction to Gibbs Free Energy 0.219606 Eh
Sum of electronic and zero-point Energies -926.195568 Eh
Sum of electronic and thermal Energies -926.177046 Eh
Sum of electronic and thermal Enthalpies -926.176102 Eh
Sum of electronic and thermal Free Energies -926.243229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0265 -0.5403 -0.3051 5.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2358 -108.1602 -109.6576 -2.2429 -0.8287 0.3196

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