GENERAL INFO

Title: 000207805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 6 O 2
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: -1099.28163389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1231 4.6524 2.6275 5.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7761 -131.8625 -140.0954 2.6572 8.8686 -1.9163

JOB |

Energies

Energy Value Units
SCF Done: -1099.28165072 Eh
Zero-point correction 0.352188 Eh
Thermal correction to Energy 0.375599 Eh
Thermal correction to Enthalpy 0.376543 Eh
Thermal correction to Gibbs Free Energy 0.296196 Eh
Sum of electronic and zero-point Energies -1098.929463 Eh
Sum of electronic and thermal Energies -1098.906052 Eh
Sum of electronic and thermal Enthalpies -1098.905108 Eh
Sum of electronic and thermal Free Energies -1098.985454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0300 1.7807 -3.6942 5.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2735 -137.8954 -141.9501 -8.0662 8.7929 5.6211

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