GENERAL INFO

Title: 000297048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189259
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: -874.416781988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7988 -0.6930 -0.4805 9.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7164 -117.6236 -112.7459 -5.4427 4.4038 0.1635

JOB |

Energies

Energy Value Units
SCF Done: -874.416802112 Eh
Zero-point correction 0.299963 Eh
Thermal correction to Energy 0.318581 Eh
Thermal correction to Enthalpy 0.319525 Eh
Thermal correction to Gibbs Free Energy 0.250344 Eh
Sum of electronic and zero-point Energies -874.116839 Eh
Sum of electronic and thermal Energies -874.098221 Eh
Sum of electronic and thermal Enthalpies -874.097277 Eh
Sum of electronic and thermal Free Energies -874.166458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7739 -0.8644 -0.6694 9.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7885 -117.3973 -113.3770 -3.4019 6.2484 1.1827

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