GENERAL INFO

Title: 000078336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 5 O 4
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: -1235.82691472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7232 1.6611 -0.1547 1.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6536 -131.8095 -156.4425 14.0375 -3.3912 5.7188

JOB |

Energies

Energy Value Units
SCF Done: -1235.82698528 Eh
Zero-point correction 0.413100 Eh
Thermal correction to Energy 0.440885 Eh
Thermal correction to Enthalpy 0.441830 Eh
Thermal correction to Gibbs Free Energy 0.350497 Eh
Sum of electronic and zero-point Energies -1235.413885 Eh
Sum of electronic and thermal Energies -1235.386100 Eh
Sum of electronic and thermal Enthalpies -1235.385156 Eh
Sum of electronic and thermal Free Energies -1235.476489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4225 -1.7593 -0.1789 1.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6974 -145.9859 -156.6774 5.8369 -1.9866 -6.7139

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