GENERAL INFO

Title: 000256620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O4
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: -1023.44172417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0691 -1.5334 -0.4320 10.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3321 -135.6071 -122.9064 -1.2826 2.2973 4.9453

JOB |

Energies

Energy Value Units
SCF Done: -1023.44165676 Eh
Zero-point correction 0.285797 Eh
Thermal correction to Energy 0.304960 Eh
Thermal correction to Enthalpy 0.305905 Eh
Thermal correction to Gibbs Free Energy 0.235794 Eh
Sum of electronic and zero-point Energies -1023.155860 Eh
Sum of electronic and thermal Energies -1023.136696 Eh
Sum of electronic and thermal Enthalpies -1023.135752 Eh
Sum of electronic and thermal Free Energies -1023.205863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0886 -1.3824 -0.4797 10.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4883 -137.2216 -121.1636 -1.9870 1.6078 -0.1126

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