GENERAL INFO

Title: 000055895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1347.83249530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9818 -5.1533 -1.4282 6.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7065 -177.8066 -150.1430 4.9610 -9.9629 10.2274

JOB |

Energies

Energy Value Units
SCF Done: -1347.83254762 Eh
Zero-point correction 0.400017 Eh
Thermal correction to Energy 0.428549 Eh
Thermal correction to Enthalpy 0.429493 Eh
Thermal correction to Gibbs Free Energy 0.339548 Eh
Sum of electronic and zero-point Energies -1347.432530 Eh
Sum of electronic and thermal Energies -1347.403999 Eh
Sum of electronic and thermal Enthalpies -1347.403055 Eh
Sum of electronic and thermal Free Energies -1347.492999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7222 5.0740 -2.0800 6.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7678 -180.2389 -149.1714 8.2035 8.9731 -5.9132

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