GENERAL INFO

Title: 000195614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1116.92827574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9529 6.0817 -0.0708 8.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0912 -154.8850 -123.4717 -6.1568 2.5070 -5.3516

JOB |

Energies

Energy Value Units
SCF Done: -1116.92830174 Eh
Zero-point correction 0.310401 Eh
Thermal correction to Energy 0.331431 Eh
Thermal correction to Enthalpy 0.332375 Eh
Thermal correction to Gibbs Free Energy 0.260091 Eh
Sum of electronic and zero-point Energies -1116.617900 Eh
Sum of electronic and thermal Energies -1116.596870 Eh
Sum of electronic and thermal Enthalpies -1116.595926 Eh
Sum of electronic and thermal Free Energies -1116.668211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7441 -6.2149 -0.9008 8.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7653 -157.3691 -122.6240 -5.9889 -4.3824 -1.0707

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