GENERAL INFO

Title: 000216532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N6O2
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: -1136.06005030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7612 2.0700 -2.6532 3.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9753 -141.9261 -144.6293 19.5523 -22.1049 1.9254

JOB |

Energies

Energy Value Units
SCF Done: -1136.06002461 Eh
Zero-point correction 0.337883 Eh
Thermal correction to Energy 0.358165 Eh
Thermal correction to Enthalpy 0.359109 Eh
Thermal correction to Gibbs Free Energy 0.286423 Eh
Sum of electronic and zero-point Energies -1135.722142 Eh
Sum of electronic and thermal Energies -1135.701860 Eh
Sum of electronic and thermal Enthalpies -1135.700916 Eh
Sum of electronic and thermal Free Energies -1135.773602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7477 -2.2274 2.5317 3.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9740 -141.6264 -144.4734 -21.2887 21.1232 1.8316

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