GENERAL INFO

Title: 000268567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N6O2
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: -1175.37053183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9780 7.5105 -0.8462 7.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5488 -137.6704 -147.0121 11.1579 6.5457 -2.6889

JOB |

Energies

Energy Value Units
SCF Done: -1175.37047273 Eh
Zero-point correction 0.362067 Eh
Thermal correction to Energy 0.385625 Eh
Thermal correction to Enthalpy 0.386570 Eh
Thermal correction to Gibbs Free Energy 0.305766 Eh
Sum of electronic and zero-point Energies -1175.008406 Eh
Sum of electronic and thermal Energies -1174.984847 Eh
Sum of electronic and thermal Enthalpies -1174.983903 Eh
Sum of electronic and thermal Free Energies -1175.064707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6998 7.4225 -0.3223 7.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7264 -138.9851 -146.9780 -7.4666 8.9878 0.8959

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