GENERAL INFO

Title: 000289837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183076
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: -1175.29178362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9049 0.2202 -0.0647 0.9335

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0581 -157.2707 -149.6009 1.9320 -0.0206 -8.1183

JOB |

Energies

Energy Value Units
SCF Done: -1175.29175701 Eh
Zero-point correction 0.359881 Eh
Thermal correction to Energy 0.383501 Eh
Thermal correction to Enthalpy 0.384445 Eh
Thermal correction to Gibbs Free Energy 0.300932 Eh
Sum of electronic and zero-point Energies -1174.931876 Eh
Sum of electronic and thermal Energies -1174.908256 Eh
Sum of electronic and thermal Enthalpies -1174.907312 Eh
Sum of electronic and thermal Free Energies -1174.990825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2861 -0.8876 -0.0203 0.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9654 -115.8752 -155.9955 -0.4758 8.6297 -0.0119

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