GENERAL INFO

Title: 000133437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 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: -1044.01158752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3307 2.3458 0.9470 5.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3416 -129.9672 -135.7218 0.9473 -1.8743 6.2078

JOB |

Energies

Energy Value Units
SCF Done: -1044.01157004 Eh
Zero-point correction 0.336116 Eh
Thermal correction to Energy 0.358227 Eh
Thermal correction to Enthalpy 0.359171 Eh
Thermal correction to Gibbs Free Energy 0.283198 Eh
Sum of electronic and zero-point Energies -1043.675454 Eh
Sum of electronic and thermal Energies -1043.653343 Eh
Sum of electronic and thermal Enthalpies -1043.652399 Eh
Sum of electronic and thermal Free Energies -1043.728372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6946 -0.1850 -1.7571 5.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2681 -138.4274 -129.6472 -2.8211 1.2729 -5.5554

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