GENERAL INFO

Title: 000225231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134780
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: -1064.12808525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7930 1.7001 -0.8105 3.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6187 -122.0538 -128.5900 -1.3977 -1.6319 4.2703

JOB |

Energies

Energy Value Units
SCF Done: -1064.12799946 Eh
Zero-point correction 0.338135 Eh
Thermal correction to Energy 0.360850 Eh
Thermal correction to Enthalpy 0.361795 Eh
Thermal correction to Gibbs Free Energy 0.283898 Eh
Sum of electronic and zero-point Energies -1063.789864 Eh
Sum of electronic and thermal Energies -1063.767149 Eh
Sum of electronic and thermal Enthalpies -1063.766205 Eh
Sum of electronic and thermal Free Energies -1063.844101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9200 -1.4691 -0.8140 3.3685

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8947 -122.9582 -131.1537 -7.0744 5.0437 5.2199

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