GENERAL INFO

Title: 000248112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N6O2
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: -1137.33212641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9861 -1.2018 -0.1797 4.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9290 -137.8412 -149.9814 5.1943 -0.1440 -0.1273

JOB |

Energies

Energy Value Units
SCF Done: -1137.33213036 Eh
Zero-point correction 0.355219 Eh
Thermal correction to Energy 0.380029 Eh
Thermal correction to Enthalpy 0.380973 Eh
Thermal correction to Gibbs Free Energy 0.296636 Eh
Sum of electronic and zero-point Energies -1136.976911 Eh
Sum of electronic and thermal Energies -1136.952101 Eh
Sum of electronic and thermal Enthalpies -1136.951157 Eh
Sum of electronic and thermal Free Energies -1137.035495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9533 -1.3157 0.0682 4.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8416 -138.4018 -149.9932 -6.2217 -0.4607 0.1003

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