GENERAL INFO

Title: 000156439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 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: -721.936839958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9594 3.9586 1.4272 6.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8755 -97.3381 -96.3931 12.0704 -0.3827 -2.8737

JOB |

Energies

Energy Value Units
SCF Done: -721.936845882 Eh
Zero-point correction 0.261173 Eh
Thermal correction to Energy 0.276569 Eh
Thermal correction to Enthalpy 0.277513 Eh
Thermal correction to Gibbs Free Energy 0.217266 Eh
Sum of electronic and zero-point Energies -721.675673 Eh
Sum of electronic and thermal Energies -721.660277 Eh
Sum of electronic and thermal Enthalpies -721.659333 Eh
Sum of electronic and thermal Free Energies -721.719580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0106 3.9455 1.2771 6.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5732 -97.3058 -96.3108 13.2045 -0.1158 -2.6816

Report data Creative Commons License
This HTML file Creative Commons License