GENERAL INFO

Title: 000021550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 5 O 3
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: -1045.40425282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3386 -0.8131 -0.8318 6.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5074 -134.7202 -130.3102 -0.0251 1.2908 -2.9201

JOB |

Energies

Energy Value Units
SCF Done: -1045.40429285 Eh
Zero-point correction 0.370228 Eh
Thermal correction to Energy 0.393900 Eh
Thermal correction to Enthalpy 0.394844 Eh
Thermal correction to Gibbs Free Energy 0.314702 Eh
Sum of electronic and zero-point Energies -1045.034065 Eh
Sum of electronic and thermal Energies -1045.010393 Eh
Sum of electronic and thermal Enthalpies -1045.009448 Eh
Sum of electronic and thermal Free Energies -1045.089590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3516 -0.9792 -0.4764 6.4443

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6092 -135.6734 -129.4574 -0.0509 1.3234 -1.8849

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