GENERAL INFO

Title: 000275965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O5
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: -1293.77593429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5208 2.8122 1.1680 3.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8509 -161.8828 -163.5382 -0.3984 7.8639 4.9919

JOB |

Energies

Energy Value Units
SCF Done: -1293.77597447 Eh
Zero-point correction 0.408809 Eh
Thermal correction to Energy 0.435969 Eh
Thermal correction to Enthalpy 0.436913 Eh
Thermal correction to Gibbs Free Energy 0.350513 Eh
Sum of electronic and zero-point Energies -1293.367165 Eh
Sum of electronic and thermal Energies -1293.340005 Eh
Sum of electronic and thermal Enthalpies -1293.339061 Eh
Sum of electronic and thermal Free Energies -1293.425461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5038 -2.8703 1.0587 3.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9002 -161.7295 -164.0187 0.1037 -7.8511 -4.7476

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