GENERAL INFO

Title: 000266572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O8
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: -1439.55704282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2973 -3.2472 -3.5426 13.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.4590 -141.6190 -151.7606 -16.0244 7.7780 6.8062

JOB |

Energies

Energy Value Units
SCF Done: -1439.55706151 Eh
Zero-point correction 0.339882 Eh
Thermal correction to Energy 0.367321 Eh
Thermal correction to Enthalpy 0.368265 Eh
Thermal correction to Gibbs Free Energy 0.278580 Eh
Sum of electronic and zero-point Energies -1439.217180 Eh
Sum of electronic and thermal Energies -1439.189740 Eh
Sum of electronic and thermal Enthalpies -1439.188796 Eh
Sum of electronic and thermal Free Energies -1439.278482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5993 4.9257 -3.9407 13.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.8895 -149.5887 -151.6385 -32.4607 -2.5833 -6.6108

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