GENERAL INFO

Title: 000183764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113140
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: -1347.80009596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4646 -1.4149 0.6172 3.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6345 -151.0912 -167.1106 4.9578 -10.0805 1.7756

JOB |

Energies

Energy Value Units
SCF Done: -1347.80007219 Eh
Zero-point correction 0.398759 Eh
Thermal correction to Energy 0.426309 Eh
Thermal correction to Enthalpy 0.427253 Eh
Thermal correction to Gibbs Free Energy 0.337398 Eh
Sum of electronic and zero-point Energies -1347.401313 Eh
Sum of electronic and thermal Energies -1347.373764 Eh
Sum of electronic and thermal Enthalpies -1347.372819 Eh
Sum of electronic and thermal Free Energies -1347.462674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4645 1.3064 0.8208 3.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2445 -150.9639 -166.9794 3.0386 10.1936 1.0126

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