GENERAL INFO

Title: 000282121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O5
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: -1060.73275919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3816 -4.6228 0.9446 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2285 -119.0361 -123.2215 -7.8604 -0.4901 0.0517

JOB |

Energies

Energy Value Units
SCF Done: -1060.73275162 Eh
Zero-point correction 0.287997 Eh
Thermal correction to Energy 0.307257 Eh
Thermal correction to Enthalpy 0.308201 Eh
Thermal correction to Gibbs Free Energy 0.239927 Eh
Sum of electronic and zero-point Energies -1060.444755 Eh
Sum of electronic and thermal Energies -1060.425495 Eh
Sum of electronic and thermal Enthalpies -1060.424551 Eh
Sum of electronic and thermal Free Energies -1060.492825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5571 -4.5775 0.8878 4.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9371 -118.5879 -123.3707 7.8281 -2.5157 -0.2652

Report data Creative Commons License
This HTML file Creative Commons License