GENERAL INFO

Title: 000228111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N4O4
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: -1063.87761306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6141 -0.6317 0.4985 9.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9885 -146.3615 -129.4045 -1.1278 -0.7986 0.8666

JOB |

Energies

Energy Value Units
SCF Done: -1063.87762168 Eh
Zero-point correction 0.332059 Eh
Thermal correction to Energy 0.354735 Eh
Thermal correction to Enthalpy 0.355679 Eh
Thermal correction to Gibbs Free Energy 0.279874 Eh
Sum of electronic and zero-point Energies -1063.545563 Eh
Sum of electronic and thermal Energies -1063.522887 Eh
Sum of electronic and thermal Enthalpies -1063.521943 Eh
Sum of electronic and thermal Free Energies -1063.597748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6203 -0.4843 -0.5446 9.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0516 -146.3954 -129.4047 1.2488 -0.9847 -0.8062

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