GENERAL INFO

Title: 000281808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191699
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: -1064.07171470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 4.9738 0.0204 4.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0389 -140.0445 -143.8498 0.0199 7.0767 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1064.07163929 Eh
Zero-point correction 0.341121 Eh
Thermal correction to Energy 0.361140 Eh
Thermal correction to Enthalpy 0.362084 Eh
Thermal correction to Gibbs Free Energy 0.291412 Eh
Sum of electronic and zero-point Energies -1063.730518 Eh
Sum of electronic and thermal Energies -1063.710500 Eh
Sum of electronic and thermal Enthalpies -1063.709555 Eh
Sum of electronic and thermal Free Energies -1063.780228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 4.9726 0.0004 4.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4825 -138.2686 -145.4072 -0.0082 8.5341 0.0017

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