GENERAL INFO

Title: 000260602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4O2
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: -1065.96293108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9787 -1.1564 0.0185 1.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0820 -131.7488 -148.7924 -16.0927 0.3983 -1.4208

JOB |

Energies

Energy Value Units
SCF Done: -1065.96291147 Eh
Zero-point correction 0.349868 Eh
Thermal correction to Energy 0.373195 Eh
Thermal correction to Enthalpy 0.374139 Eh
Thermal correction to Gibbs Free Energy 0.292765 Eh
Sum of electronic and zero-point Energies -1065.613043 Eh
Sum of electronic and thermal Energies -1065.589716 Eh
Sum of electronic and thermal Enthalpies -1065.588772 Eh
Sum of electronic and thermal Free Energies -1065.670147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9698 -1.1628 -0.0491 1.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5712 -131.4102 -148.8733 -16.1700 -0.9507 -0.4025

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