GENERAL INFO

Title: 000277642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173317
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: -1063.88000590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5992 -0.2396 -0.9042 9.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5040 -145.6445 -129.8139 -1.5957 0.4704 -3.6812

JOB |

Energies

Energy Value Units
SCF Done: -1063.87998764 Eh
Zero-point correction 0.332475 Eh
Thermal correction to Energy 0.355306 Eh
Thermal correction to Enthalpy 0.356250 Eh
Thermal correction to Gibbs Free Energy 0.278371 Eh
Sum of electronic and zero-point Energies -1063.547512 Eh
Sum of electronic and thermal Energies -1063.524682 Eh
Sum of electronic and thermal Enthalpies -1063.523737 Eh
Sum of electronic and thermal Free Energies -1063.601616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6028 -0.2057 -0.8765 9.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7569 -145.8665 -129.5899 -1.4871 0.4971 -3.2306

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