GENERAL INFO

Title: 000113860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1193.15066999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1188 -1.0524 0.3383 6.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2392 -147.3473 -139.2773 -3.5670 -11.1337 -2.7094

JOB |

Energies

Energy Value Units
SCF Done: -1193.15070309 Eh
Zero-point correction 0.331647 Eh
Thermal correction to Energy 0.356041 Eh
Thermal correction to Enthalpy 0.356985 Eh
Thermal correction to Gibbs Free Energy 0.272500 Eh
Sum of electronic and zero-point Energies -1192.819056 Eh
Sum of electronic and thermal Energies -1192.794662 Eh
Sum of electronic and thermal Enthalpies -1192.793718 Eh
Sum of electronic and thermal Free Energies -1192.878204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0933 -1.1558 0.4459 6.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2823 -148.6019 -138.9840 -7.6887 -10.6375 -1.0273

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