GENERAL INFO

Title: 000271683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N7O4
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: -1189.47658900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5476 -2.3879 0.2467 3.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8571 -133.0664 -154.5351 -4.3086 2.6547 -7.7395

JOB |

Energies

Energy Value Units
SCF Done: -1189.47660737 Eh
Zero-point correction 0.338615 Eh
Thermal correction to Energy 0.361582 Eh
Thermal correction to Enthalpy 0.362526 Eh
Thermal correction to Gibbs Free Energy 0.284688 Eh
Sum of electronic and zero-point Energies -1189.137992 Eh
Sum of electronic and thermal Energies -1189.115025 Eh
Sum of electronic and thermal Enthalpies -1189.114081 Eh
Sum of electronic and thermal Free Energies -1189.191919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6804 -3.0487 -0.3663 3.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0379 -136.2805 -153.4389 3.4868 5.5223 7.8721

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