GENERAL INFO

Title: 000193232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 6 O 7
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: -1474.94671837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7294 -2.1193 -0.7583 4.3560

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4980 -151.2410 -177.1867 -20.4326 2.9082 -5.0285

JOB |

Energies

Energy Value Units
SCF Done: -1474.94670528 Eh
Zero-point correction 0.369910 Eh
Thermal correction to Energy 0.399223 Eh
Thermal correction to Enthalpy 0.400167 Eh
Thermal correction to Gibbs Free Energy 0.307586 Eh
Sum of electronic and zero-point Energies -1474.576795 Eh
Sum of electronic and thermal Energies -1474.547482 Eh
Sum of electronic and thermal Enthalpies -1474.546538 Eh
Sum of electronic and thermal Free Energies -1474.639119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3632 2.6944 -0.6368 4.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9321 -145.4134 -176.5899 -20.2236 -2.8809 6.8000

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