GENERAL INFO

Title: 000273350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N6O4
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: -1249.56625376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1648 2.5035 4.9304 6.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6921 -155.5972 -152.3855 0.6136 -6.9487 -1.6478

JOB |

Energies

Energy Value Units
SCF Done: -1249.56625190 Eh
Zero-point correction 0.362080 Eh
Thermal correction to Energy 0.387178 Eh
Thermal correction to Enthalpy 0.388122 Eh
Thermal correction to Gibbs Free Energy 0.303247 Eh
Sum of electronic and zero-point Energies -1249.204172 Eh
Sum of electronic and thermal Energies -1249.179074 Eh
Sum of electronic and thermal Enthalpies -1249.178129 Eh
Sum of electronic and thermal Free Energies -1249.263005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3464 -5.9535 -1.1332 6.9229

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7689 -154.1725 -153.7414 6.8262 4.8333 2.0820

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