GENERAL INFO

Title: 000264760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N6O4
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: -1248.24502156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8914 -6.4462 -1.4116 7.2046

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4670 -154.9947 -151.0925 -27.7470 6.2487 -7.9471

JOB |

Energies

Energy Value Units
SCF Done: -1248.24499426 Eh
Zero-point correction 0.337651 Eh
Thermal correction to Energy 0.361556 Eh
Thermal correction to Enthalpy 0.362500 Eh
Thermal correction to Gibbs Free Energy 0.279823 Eh
Sum of electronic and zero-point Energies -1247.907343 Eh
Sum of electronic and thermal Energies -1247.883438 Eh
Sum of electronic and thermal Enthalpies -1247.882494 Eh
Sum of electronic and thermal Free Energies -1247.965171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0355 -6.5145 0.4983 7.2042

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6818 -157.7063 -149.0026 28.6634 10.1410 6.2328

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