GENERAL INFO

Title: 000225225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O2
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: -874.578344842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0561 0.3143 -0.0004 5.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7335 -117.2281 -111.7051 2.3630 0.0015 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -874.578340273 Eh
Zero-point correction 0.304652 Eh
Thermal correction to Energy 0.322315 Eh
Thermal correction to Enthalpy 0.323259 Eh
Thermal correction to Gibbs Free Energy 0.258013 Eh
Sum of electronic and zero-point Energies -874.273688 Eh
Sum of electronic and thermal Energies -874.256025 Eh
Sum of electronic and thermal Enthalpies -874.255081 Eh
Sum of electronic and thermal Free Energies -874.320327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0543 -0.3421 0.0004 5.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4009 -117.2005 -111.7052 -2.3549 0.0000 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License