GENERAL INFO

Title: 000273365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O5
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: -1044.71966304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9477 0.7958 1.5305 8.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5766 -120.7066 -126.9252 -5.4922 -8.5824 0.2709

JOB |

Energies

Energy Value Units
SCF Done: -1044.71965168 Eh
Zero-point correction 0.298656 Eh
Thermal correction to Energy 0.319520 Eh
Thermal correction to Enthalpy 0.320464 Eh
Thermal correction to Gibbs Free Energy 0.244768 Eh
Sum of electronic and zero-point Energies -1044.420995 Eh
Sum of electronic and thermal Energies -1044.400132 Eh
Sum of electronic and thermal Enthalpies -1044.399188 Eh
Sum of electronic and thermal Free Energies -1044.474884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0198 -1.2207 0.5742 8.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3765 -127.7268 -120.8421 4.4813 -4.1368 -0.2975

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