GENERAL INFO

Title: 000087216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1158.56607936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1347 -1.1085 0.6632 1.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8796 -155.7211 -148.6457 6.5937 -1.3597 -8.6546

JOB |

Energies

Energy Value Units
SCF Done: -1158.56606864 Eh
Zero-point correction 0.382300 Eh
Thermal correction to Energy 0.405466 Eh
Thermal correction to Enthalpy 0.406410 Eh
Thermal correction to Gibbs Free Energy 0.328241 Eh
Sum of electronic and zero-point Energies -1158.183769 Eh
Sum of electronic and thermal Energies -1158.160602 Eh
Sum of electronic and thermal Enthalpies -1158.159658 Eh
Sum of electronic and thermal Free Energies -1158.237828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1078 1.0693 0.7293 1.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5634 -157.0528 -147.6644 5.1966 2.1043 8.0877

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