GENERAL INFO

Title: 000065597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 6 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: -1060.01682653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2272 0.2402 -2.1532 2.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4893 -133.1599 -135.1756 17.7473 14.0528 1.4031

JOB |

Energies

Energy Value Units
SCF Done: -1060.01683068 Eh
Zero-point correction 0.324562 Eh
Thermal correction to Energy 0.346094 Eh
Thermal correction to Enthalpy 0.347038 Eh
Thermal correction to Gibbs Free Energy 0.270405 Eh
Sum of electronic and zero-point Energies -1059.692269 Eh
Sum of electronic and thermal Energies -1059.670737 Eh
Sum of electronic and thermal Enthalpies -1059.669792 Eh
Sum of electronic and thermal Free Energies -1059.746426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1983 -0.2510 2.1682 2.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8163 -133.9023 -134.7759 -18.2676 -13.9361 1.2280

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