GENERAL INFO

Title: 000072825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 5 O 1
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: -891.503093596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2420 -8.6185 -3.0164 9.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7814 -116.5417 -117.2497 -39.8427 -10.3843 2.3681

JOB |

Energies

Energy Value Units
SCF Done: -891.503102894 Eh
Zero-point correction 0.299438 Eh
Thermal correction to Energy 0.317273 Eh
Thermal correction to Enthalpy 0.318217 Eh
Thermal correction to Gibbs Free Energy 0.252525 Eh
Sum of electronic and zero-point Energies -891.203665 Eh
Sum of electronic and thermal Energies -891.185830 Eh
Sum of electronic and thermal Enthalpies -891.184886 Eh
Sum of electronic and thermal Free Energies -891.250578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2753 9.0987 0.6623 9.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5608 -114.3732 -119.5133 -40.0496 -6.8327 -4.1758

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