GENERAL INFO

Title: 000292761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N6O4
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: -1211.48599785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2979 8.5919 3.6387 9.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1378 -153.5407 -142.4744 -0.2315 5.4875 3.1401

JOB |

Energies

Energy Value Units
SCF Done: -1211.48590008 Eh
Zero-point correction 0.357703 Eh
Thermal correction to Energy 0.380065 Eh
Thermal correction to Enthalpy 0.381009 Eh
Thermal correction to Gibbs Free Energy 0.305709 Eh
Sum of electronic and zero-point Energies -1211.128197 Eh
Sum of electronic and thermal Energies -1211.105835 Eh
Sum of electronic and thermal Enthalpies -1211.104891 Eh
Sum of electronic and thermal Free Energies -1211.180191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2701 -9.0499 -2.2744 9.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2339 -153.7543 -143.3196 0.5018 -5.4430 4.8806

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