GENERAL INFO

Title: 000176875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 O 2
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: -928.615553498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4203 0.0822 -1.2851 2.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8504 -102.3967 -112.9616 -9.9720 -0.3779 5.6581

JOB |

Energies

Energy Value Units
SCF Done: -928.615536906 Eh
Zero-point correction 0.295759 Eh
Thermal correction to Energy 0.315633 Eh
Thermal correction to Enthalpy 0.316577 Eh
Thermal correction to Gibbs Free Energy 0.247149 Eh
Sum of electronic and zero-point Energies -928.319778 Eh
Sum of electronic and thermal Energies -928.299904 Eh
Sum of electronic and thermal Enthalpies -928.298960 Eh
Sum of electronic and thermal Free Energies -928.368388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3993 -0.4104 -1.2612 2.7414

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2699 -100.9205 -115.8536 -9.6867 4.6314 -0.6173

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