GENERAL INFO

Title: 000043794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 5 O 4
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: -1230.89004995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3550 0.8344 2.9793 10.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7959 -159.8559 -148.6893 -3.5986 16.3104 7.8170

JOB |

Energies

Energy Value Units
SCF Done: -1230.88991869 Eh
Zero-point correction 0.324609 Eh
Thermal correction to Energy 0.346408 Eh
Thermal correction to Enthalpy 0.347352 Eh
Thermal correction to Gibbs Free Energy 0.271984 Eh
Sum of electronic and zero-point Energies -1230.565309 Eh
Sum of electronic and thermal Energies -1230.543511 Eh
Sum of electronic and thermal Enthalpies -1230.542566 Eh
Sum of electronic and thermal Free Energies -1230.617935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3785 -1.2732 2.7327 10.8075

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9856 -157.1477 -150.9020 -1.7349 -16.2216 -9.2764

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