GENERAL INFO

Title: 000264763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167179
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: -1248.25300976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1199 0.7965 -3.3910 7.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2815 -150.0126 -153.3542 -32.6589 -21.1549 -3.5805

JOB |

Energies

Energy Value Units
SCF Done: -1248.25297285 Eh
Zero-point correction 0.337140 Eh
Thermal correction to Energy 0.359800 Eh
Thermal correction to Enthalpy 0.360745 Eh
Thermal correction to Gibbs Free Energy 0.283119 Eh
Sum of electronic and zero-point Energies -1247.915833 Eh
Sum of electronic and thermal Energies -1247.893172 Eh
Sum of electronic and thermal Enthalpies -1247.892228 Eh
Sum of electronic and thermal Free Energies -1247.969854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0254 0.9436 3.5195 7.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0334 -146.7402 -152.1373 28.7737 -23.6155 0.8375

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