GENERAL INFO

Title: 000297819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O4
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: -969.571548392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5247 -1.4880 -1.5429 4.1253

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4648 -131.1229 -109.6126 -11.0365 -3.5939 3.8897

JOB |

Energies

Energy Value Units
SCF Done: -969.571557325 Eh
Zero-point correction 0.294550 Eh
Thermal correction to Energy 0.314514 Eh
Thermal correction to Enthalpy 0.315458 Eh
Thermal correction to Gibbs Free Energy 0.242237 Eh
Sum of electronic and zero-point Energies -969.277007 Eh
Sum of electronic and thermal Energies -969.257043 Eh
Sum of electronic and thermal Enthalpies -969.256099 Eh
Sum of electronic and thermal Free Energies -969.329320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3894 -1.6334 1.6919 4.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5877 -131.4013 -110.7869 10.8311 -3.3586 -3.8043

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