GENERAL INFO

Title: 000219878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N6O2
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: -1097.98326360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2988 -1.5614 -0.0132 11.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1302 -134.0722 -142.0535 4.2425 -0.3371 -0.0581

JOB |

Energies

Energy Value Units
SCF Done: -1097.98326349 Eh
Zero-point correction 0.327557 Eh
Thermal correction to Energy 0.349986 Eh
Thermal correction to Enthalpy 0.350930 Eh
Thermal correction to Gibbs Free Energy 0.272870 Eh
Sum of electronic and zero-point Energies -1097.655706 Eh
Sum of electronic and thermal Energies -1097.633278 Eh
Sum of electronic and thermal Enthalpies -1097.632333 Eh
Sum of electronic and thermal Free Energies -1097.710393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2955 -1.5848 0.0351 11.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7449 -134.0204 -142.0520 4.0365 -0.0471 0.0031

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