GENERAL INFO

Title: 000256809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O4
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: -968.377206005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -3.8570 -0.0064 3.8570

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5470 -120.5836 -114.3083 -0.0190 -3.2165 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -968.377189189 Eh
Zero-point correction 0.267513 Eh
Thermal correction to Energy 0.287669 Eh
Thermal correction to Enthalpy 0.288613 Eh
Thermal correction to Gibbs Free Energy 0.215416 Eh
Sum of electronic and zero-point Energies -968.109676 Eh
Sum of electronic and thermal Energies -968.089520 Eh
Sum of electronic and thermal Enthalpies -968.088576 Eh
Sum of electronic and thermal Free Energies -968.161774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 3.8575 0.0029 3.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2961 -121.6481 -114.5586 -0.0035 -0.5879 0.0093

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