GENERAL INFO

Title: 000266217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166026
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: -893.836250077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5948 2.5533 -0.6738 6.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4673 -125.3536 -109.1507 -8.9542 -4.9597 3.7937

JOB |

Energies

Energy Value Units
SCF Done: -893.836103434 Eh
Zero-point correction 0.342180 Eh
Thermal correction to Energy 0.361806 Eh
Thermal correction to Enthalpy 0.362750 Eh
Thermal correction to Gibbs Free Energy 0.292732 Eh
Sum of electronic and zero-point Energies -893.493923 Eh
Sum of electronic and thermal Energies -893.474298 Eh
Sum of electronic and thermal Enthalpies -893.473353 Eh
Sum of electronic and thermal Free Energies -893.543371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8625 -0.0126 -1.9760 6.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4609 -107.9949 -122.8823 -6.9095 -5.7231 -3.7275

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