GENERAL INFO

Title: 000163097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 O 5
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: -1232.52915580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8996 3.8716 -0.4278 4.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0699 -119.9294 -149.8434 2.4151 -8.8451 6.7959

JOB |

Energies

Energy Value Units
SCF Done: -1232.52907017 Eh
Zero-point correction 0.362688 Eh
Thermal correction to Energy 0.386815 Eh
Thermal correction to Enthalpy 0.387759 Eh
Thermal correction to Gibbs Free Energy 0.306368 Eh
Sum of electronic and zero-point Energies -1232.166382 Eh
Sum of electronic and thermal Energies -1232.142255 Eh
Sum of electronic and thermal Enthalpies -1232.141311 Eh
Sum of electronic and thermal Free Energies -1232.222702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7233 -3.3500 -0.3817 4.3341

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0916 -120.8410 -149.8592 -1.6312 9.8600 -5.3045

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