GENERAL INFO

Title: 000005529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2698
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: -1232.48284073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2314 4.0492 2.1489 4.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0192 -156.5931 -141.3780 17.2426 4.8598 2.0377

JOB |

Energies

Energy Value Units
SCF Done: -1232.48278289 Eh
Zero-point correction 0.363722 Eh
Thermal correction to Energy 0.388161 Eh
Thermal correction to Enthalpy 0.389105 Eh
Thermal correction to Gibbs Free Energy 0.306060 Eh
Sum of electronic and zero-point Energies -1232.119061 Eh
Sum of electronic and thermal Energies -1232.094622 Eh
Sum of electronic and thermal Enthalpies -1232.093678 Eh
Sum of electronic and thermal Free Energies -1232.176723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5027 -4.1460 1.7562 4.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8296 -158.5366 -141.8804 16.8942 -3.1255 -3.4696

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