GENERAL INFO

Title: 000072934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 6 O 2
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: -1137.30530199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9893 -0.2511 -5.3035 6.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4394 -147.7231 -145.7559 6.0586 14.9399 -2.3119

JOB |

Energies

Energy Value Units
SCF Done: -1137.30534160 Eh
Zero-point correction 0.356880 Eh
Thermal correction to Energy 0.380704 Eh
Thermal correction to Enthalpy 0.381648 Eh
Thermal correction to Gibbs Free Energy 0.302348 Eh
Sum of electronic and zero-point Energies -1136.948462 Eh
Sum of electronic and thermal Energies -1136.924637 Eh
Sum of electronic and thermal Enthalpies -1136.923693 Eh
Sum of electronic and thermal Free Energies -1137.002993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9937 1.3745 5.1260 6.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1210 -148.6154 -145.4685 -9.0825 -14.1670 -1.7575

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