GENERAL INFO

Title: 000128368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1271.80173699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4200 -0.4922 1.3475 6.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7850 -152.0253 -159.8345 -2.5026 -5.6760 -4.4489

JOB |

Energies

Energy Value Units
SCF Done: -1271.80162601 Eh
Zero-point correction 0.394103 Eh
Thermal correction to Energy 0.419315 Eh
Thermal correction to Enthalpy 0.420259 Eh
Thermal correction to Gibbs Free Energy 0.336603 Eh
Sum of electronic and zero-point Energies -1271.407523 Eh
Sum of electronic and thermal Energies -1271.382311 Eh
Sum of electronic and thermal Enthalpies -1271.381367 Eh
Sum of electronic and thermal Free Energies -1271.465023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4178 0.9693 -1.0705 6.5783

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3307 -150.4867 -161.5322 -2.9636 3.6717 2.3971

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