GENERAL INFO

Title: 000268219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O5
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: -1098.56573754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1552 2.7613 2.3989 9.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8837 -145.9053 -128.6391 -16.5864 -6.2531 -7.8459

JOB |

Energies

Energy Value Units
SCF Done: -1098.56572815 Eh
Zero-point correction 0.284825 Eh
Thermal correction to Energy 0.306967 Eh
Thermal correction to Enthalpy 0.307912 Eh
Thermal correction to Gibbs Free Energy 0.230521 Eh
Sum of electronic and zero-point Energies -1098.280903 Eh
Sum of electronic and thermal Energies -1098.258761 Eh
Sum of electronic and thermal Enthalpies -1098.257817 Eh
Sum of electronic and thermal Free Energies -1098.335207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0718 -3.4997 -1.6276 9.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9946 -148.0711 -125.8175 16.9136 0.7291 -1.9131

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