GENERAL INFO

Title: 000281822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N4O5
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: -1254.51811445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4717 -1.0768 -3.3147 3.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8369 -162.1622 -147.5125 2.4322 -7.0407 15.2106

JOB |

Energies

Energy Value Units
SCF Done: -1254.51807617 Eh
Zero-point correction 0.380713 Eh
Thermal correction to Energy 0.406500 Eh
Thermal correction to Enthalpy 0.407444 Eh
Thermal correction to Gibbs Free Energy 0.324286 Eh
Sum of electronic and zero-point Energies -1254.137363 Eh
Sum of electronic and thermal Energies -1254.111576 Eh
Sum of electronic and thermal Enthalpies -1254.110632 Eh
Sum of electronic and thermal Free Energies -1254.193791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3252 1.6439 3.1381 3.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3136 -157.9485 -151.5426 -4.6831 8.6619 15.2416

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