GENERAL INFO

Title: 000196249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 5 O 6
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: -1347.02172579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7075 -6.4496 -0.3086 7.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8827 -178.5674 -145.9561 1.5532 -13.6383 1.1790

JOB |

Energies

Energy Value Units
SCF Done: -1347.02174354 Eh
Zero-point correction 0.398889 Eh
Thermal correction to Energy 0.425233 Eh
Thermal correction to Enthalpy 0.426177 Eh
Thermal correction to Gibbs Free Energy 0.339406 Eh
Sum of electronic and zero-point Energies -1346.622855 Eh
Sum of electronic and thermal Energies -1346.596510 Eh
Sum of electronic and thermal Enthalpies -1346.595566 Eh
Sum of electronic and thermal Free Energies -1346.682338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1506 -5.1846 2.2177 7.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5088 -179.8991 -147.1331 -6.3867 -11.0712 8.1448

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