GENERAL INFO

Title: 000281465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175866
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: -1064.11141415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0302 -0.0814 -0.0572 0.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6386 -141.8853 -121.9876 -5.7230 0.1412 -3.3089

JOB |

Energies

Energy Value Units
SCF Done: -1064.11145434 Eh
Zero-point correction 0.337143 Eh
Thermal correction to Energy 0.359853 Eh
Thermal correction to Enthalpy 0.360797 Eh
Thermal correction to Gibbs Free Energy 0.284705 Eh
Sum of electronic and zero-point Energies -1063.774311 Eh
Sum of electronic and thermal Energies -1063.751601 Eh
Sum of electronic and thermal Enthalpies -1063.750657 Eh
Sum of electronic and thermal Free Energies -1063.826750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0333 0.0778 -0.0601 0.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0389 -141.1861 -122.2710 -5.3537 0.1702 4.0563

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