GENERAL INFO

Title: 000002384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 8 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1245.09174809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8456 11.1624 -5.2850 12.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
268.7073 -102.4744 -129.1859 -13.9812 35.0370 -31.7599

JOB |

Energies

Energy Value Units
SCF Done: -1245.09170763 Eh
Zero-point correction 0.353202 Eh
Thermal correction to Energy 0.375490 Eh
Thermal correction to Enthalpy 0.376434 Eh
Thermal correction to Gibbs Free Energy 0.302101 Eh
Sum of electronic and zero-point Energies -1244.738506 Eh
Sum of electronic and thermal Energies -1244.716218 Eh
Sum of electronic and thermal Enthalpies -1244.715273 Eh
Sum of electronic and thermal Free Energies -1244.789607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8434 -11.4801 -0.0591 12.1065

Quadrupole moment

XX YY ZZ XY XZ YZ
270.8821 -84.4280 -151.5656 -24.7475 3.9903 -1.6215

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