GENERAL INFO

Title: 000181352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 5 O 13
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: -1912.27250344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.3914 -4.2138 6.2635 15.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.9464 -223.9547 -187.2390 -9.8984 25.6762 10.1298

JOB |

Energies

Energy Value Units
SCF Done: -1912.27252773 Eh
Zero-point correction 0.454616 Eh
Thermal correction to Energy 0.490477 Eh
Thermal correction to Enthalpy 0.491421 Eh
Thermal correction to Gibbs Free Energy 0.383678 Eh
Sum of electronic and zero-point Energies -1911.817912 Eh
Sum of electronic and thermal Energies -1911.782051 Eh
Sum of electronic and thermal Enthalpies -1911.781107 Eh
Sum of electronic and thermal Free Energies -1911.888850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7560 -0.0675 8.5774 15.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.2632 -200.2066 -206.4401 8.5488 -25.7985 -19.8568

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