GENERAL INFO

Title: 000257000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N6O3
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: -1329.05631026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9728 -0.0921 0.6258 5.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0117 -165.1890 -179.1385 -0.0619 -5.0930 -1.3290

JOB |

Energies

Energy Value Units
SCF Done: -1329.05624760 Eh
Zero-point correction 0.423070 Eh
Thermal correction to Energy 0.451055 Eh
Thermal correction to Enthalpy 0.452000 Eh
Thermal correction to Gibbs Free Energy 0.360368 Eh
Sum of electronic and zero-point Energies -1328.633178 Eh
Sum of electronic and thermal Energies -1328.605192 Eh
Sum of electronic and thermal Enthalpies -1328.604248 Eh
Sum of electronic and thermal Free Energies -1328.695879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9985 0.2441 0.3051 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4011 -174.4248 -169.3140 7.5268 3.0645 -6.4412

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