GENERAL INFO

Title: 000134289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 5 O 3
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: -1121.52764252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2934 -4.0380 2.7715 5.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3158 -137.7856 -143.2809 21.6453 16.7986 -6.5619

JOB |

Energies

Energy Value Units
SCF Done: -1121.52760175 Eh
Zero-point correction 0.384338 Eh
Thermal correction to Energy 0.408908 Eh
Thermal correction to Enthalpy 0.409852 Eh
Thermal correction to Gibbs Free Energy 0.328723 Eh
Sum of electronic and zero-point Energies -1121.143264 Eh
Sum of electronic and thermal Energies -1121.118694 Eh
Sum of electronic and thermal Enthalpies -1121.117750 Eh
Sum of electronic and thermal Free Energies -1121.198878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9623 2.9493 -2.8629 5.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0154 -103.8563 -144.0547 2.9773 -13.8378 10.8713

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