GENERAL INFO

Title: 000149823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 8 O 6
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: -1509.04553577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0032 -0.0049 0.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9425 -187.7275 -171.6272 25.3951 -23.6433 -15.6376

JOB |

Energies

Energy Value Units
SCF Done: -1509.04553269 Eh
Zero-point correction 0.377539 Eh
Thermal correction to Energy 0.405829 Eh
Thermal correction to Enthalpy 0.406774 Eh
Thermal correction to Gibbs Free Energy 0.313798 Eh
Sum of electronic and zero-point Energies -1508.667994 Eh
Sum of electronic and thermal Energies -1508.639703 Eh
Sum of electronic and thermal Enthalpies -1508.638759 Eh
Sum of electronic and thermal Free Energies -1508.731734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0025 0.0053 0.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0010 -194.6691 -168.6266 -24.1581 28.5729 -10.6922

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