GENERAL INFO

Title: 000248568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4
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: -646.899876145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5301 -2.2048 -0.1178 3.3580

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6317 -78.7109 -96.8188 -11.5673 -0.9960 -0.2689

JOB |

Energies

Energy Value Units
SCF Done: -646.899871232 Eh
Zero-point correction 0.257045 Eh
Thermal correction to Energy 0.272925 Eh
Thermal correction to Enthalpy 0.273869 Eh
Thermal correction to Gibbs Free Energy 0.212944 Eh
Sum of electronic and zero-point Energies -646.642826 Eh
Sum of electronic and thermal Energies -646.626946 Eh
Sum of electronic and thermal Enthalpies -646.626002 Eh
Sum of electronic and thermal Free Energies -646.686927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5346 -2.2016 -0.0675 3.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6554 -79.1555 -96.7774 -11.2959 -0.9344 -0.7240

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