GENERAL INFO

Title: 000130060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1231.31985055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3856 -4.6806 -2.9859 7.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0464 -169.1075 -137.2818 4.0062 -21.6025 3.5278

JOB |

Energies

Energy Value Units
SCF Done: -1231.31984170 Eh
Zero-point correction 0.340633 Eh
Thermal correction to Energy 0.363980 Eh
Thermal correction to Enthalpy 0.364924 Eh
Thermal correction to Gibbs Free Energy 0.286911 Eh
Sum of electronic and zero-point Energies -1230.979208 Eh
Sum of electronic and thermal Energies -1230.955862 Eh
Sum of electronic and thermal Enthalpies -1230.954917 Eh
Sum of electronic and thermal Free Energies -1231.032931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3643 -4.8337 2.7632 7.0744

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4310 -168.8158 -137.1553 -3.5165 -21.6022 -5.3417

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