GENERAL INFO

Title: 000100271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1158.41744212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0239 -1.6788 -2.4980 3.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4644 -142.1598 -142.8587 -10.1930 -11.2925 13.3382

JOB |

Energies

Energy Value Units
SCF Done: -1158.41744165 Eh
Zero-point correction 0.370167 Eh
Thermal correction to Energy 0.393049 Eh
Thermal correction to Enthalpy 0.393993 Eh
Thermal correction to Gibbs Free Energy 0.316613 Eh
Sum of electronic and zero-point Energies -1158.047275 Eh
Sum of electronic and thermal Energies -1158.024393 Eh
Sum of electronic and thermal Enthalpies -1158.023449 Eh
Sum of electronic and thermal Free Energies -1158.100829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2215 -2.3658 1.7379 3.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6202 -135.1660 -152.3801 14.5045 -7.6309 -8.7712

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