GENERAL INFO

Title: 000240785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25N5O2
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: -1085.61850720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9382 8.3401 -0.0169 9.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8054 -168.1481 -142.1153 9.4365 -0.3306 -0.3508

JOB |

Energies

Energy Value Units
SCF Done: -1085.61838804 Eh
Zero-point correction 0.404343 Eh
Thermal correction to Energy 0.428987 Eh
Thermal correction to Enthalpy 0.429931 Eh
Thermal correction to Gibbs Free Energy 0.345129 Eh
Sum of electronic and zero-point Energies -1085.214046 Eh
Sum of electronic and thermal Energies -1085.189401 Eh
Sum of electronic and thermal Enthalpies -1085.188457 Eh
Sum of electronic and thermal Free Energies -1085.273259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0944 7.6871 0.1358 9.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9655 -174.4437 -142.1436 4.8603 -0.3983 -1.0164

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