GENERAL INFO

Title: 000289491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N6O
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: -1100.23378708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6358 3.3409 -1.5055 4.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8979 -127.0122 -139.7186 -12.0366 -14.6808 6.3601

JOB |

Energies

Energy Value Units
SCF Done: -1100.23373962 Eh
Zero-point correction 0.358881 Eh
Thermal correction to Energy 0.382184 Eh
Thermal correction to Enthalpy 0.383128 Eh
Thermal correction to Gibbs Free Energy 0.301931 Eh
Sum of electronic and zero-point Energies -1099.874858 Eh
Sum of electronic and thermal Energies -1099.851556 Eh
Sum of electronic and thermal Enthalpies -1099.850611 Eh
Sum of electronic and thermal Free Energies -1099.931809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0064 3.3260 -2.3002 4.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3424 -132.0844 -142.9841 -13.4323 -8.8968 -2.7435

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