GENERAL INFO

Title: 000131433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1385.95532227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2203 -4.0550 1.7495 4.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0922 -161.9127 -156.3919 -4.2702 -1.3104 7.6443

JOB |

Energies

Energy Value Units
SCF Done: -1385.95530610 Eh
Zero-point correction 0.410259 Eh
Thermal correction to Energy 0.437462 Eh
Thermal correction to Enthalpy 0.438406 Eh
Thermal correction to Gibbs Free Energy 0.350414 Eh
Sum of electronic and zero-point Energies -1385.545047 Eh
Sum of electronic and thermal Energies -1385.517844 Eh
Sum of electronic and thermal Enthalpies -1385.516900 Eh
Sum of electronic and thermal Free Energies -1385.604892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1334 3.6646 2.1981 4.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1608 -162.1570 -158.1031 -7.3926 2.6500 -7.3174

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