GENERAL INFO

Title: 000240429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N5O
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: -893.885574287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3039 1.8120 0.7006 2.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4237 -120.7901 -119.6629 8.3815 -10.7586 -2.5351

JOB |

Energies

Energy Value Units
SCF Done: -893.885657207 Eh
Zero-point correction 0.344021 Eh
Thermal correction to Energy 0.362853 Eh
Thermal correction to Enthalpy 0.363798 Eh
Thermal correction to Gibbs Free Energy 0.294833 Eh
Sum of electronic and zero-point Energies -893.541636 Eh
Sum of electronic and thermal Energies -893.522804 Eh
Sum of electronic and thermal Enthalpies -893.521860 Eh
Sum of electronic and thermal Free Energies -893.590824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2978 -1.9376 -0.1933 2.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8882 -122.8981 -118.6376 2.2855 12.5402 0.7904

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