GENERAL INFO

Title: 000025028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 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: -1176.03043323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9280 0.0083 3.2836 3.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0234 -155.5879 -138.4527 -9.0948 8.7478 -1.8202

JOB |

Energies

Energy Value Units
SCF Done: -1176.03045141 Eh
Zero-point correction 0.323804 Eh
Thermal correction to Energy 0.346983 Eh
Thermal correction to Enthalpy 0.347927 Eh
Thermal correction to Gibbs Free Energy 0.271220 Eh
Sum of electronic and zero-point Energies -1175.706648 Eh
Sum of electronic and thermal Energies -1175.683469 Eh
Sum of electronic and thermal Enthalpies -1175.682525 Eh
Sum of electronic and thermal Free Energies -1175.759232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8931 -0.1848 -3.2986 3.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8267 -154.9867 -138.6876 10.6083 8.3886 2.9190

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