GENERAL INFO

Title: 000183106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 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: -1044.47978061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6685 -0.6010 3.9900 4.8376

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8398 -138.4829 -124.7019 18.2282 -6.6395 4.8333

JOB |

Energies

Energy Value Units
SCF Done: -1044.47976994 Eh
Zero-point correction 0.292236 Eh
Thermal correction to Energy 0.313902 Eh
Thermal correction to Enthalpy 0.314846 Eh
Thermal correction to Gibbs Free Energy 0.240831 Eh
Sum of electronic and zero-point Energies -1044.187534 Eh
Sum of electronic and thermal Energies -1044.165868 Eh
Sum of electronic and thermal Enthalpies -1044.164924 Eh
Sum of electronic and thermal Free Energies -1044.238939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1120 1.4831 3.3932 4.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0044 -138.0956 -123.0720 19.4982 0.7694 1.4677

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