GENERAL INFO

Title: 000265614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N4O2
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: -953.067900553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2530 -0.3406 0.7373 5.3154

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0312 -129.2079 -124.6013 -0.6223 -0.9701 -0.8821

JOB |

Energies

Energy Value Units
SCF Done: -953.067904730 Eh
Zero-point correction 0.358768 Eh
Thermal correction to Energy 0.379259 Eh
Thermal correction to Enthalpy 0.380203 Eh
Thermal correction to Gibbs Free Energy 0.307972 Eh
Sum of electronic and zero-point Energies -952.709137 Eh
Sum of electronic and thermal Energies -952.688646 Eh
Sum of electronic and thermal Enthalpies -952.687702 Eh
Sum of electronic and thermal Free Energies -952.759933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2576 0.3324 -0.7077 5.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8789 -129.2346 -124.5529 0.5207 0.8742 -0.8321

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