GENERAL INFO

Title: 000004402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -1157.39006188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5467 0.0328 0.7234 5.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3893 -153.6286 -140.6892 -7.1410 -3.8068 2.0714

JOB |

Energies

Energy Value Units
SCF Done: -1157.39000725 Eh
Zero-point correction 0.363373 Eh
Thermal correction to Energy 0.384960 Eh
Thermal correction to Enthalpy 0.385904 Eh
Thermal correction to Gibbs Free Energy 0.310757 Eh
Sum of electronic and zero-point Energies -1157.026634 Eh
Sum of electronic and thermal Energies -1157.005048 Eh
Sum of electronic and thermal Enthalpies -1157.004104 Eh
Sum of electronic and thermal Free Energies -1157.079251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5499 0.0001 0.7006 5.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9252 -153.8241 -140.5734 -6.5081 4.4677 -1.4571

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