GENERAL INFO

Title: 000272097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25N5O2
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: -971.369516762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1033 -1.4790 1.8189 3.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2749 -133.1663 -131.2241 6.6158 1.3340 4.1519

JOB |

Energies

Energy Value Units
SCF Done: -971.369486079 Eh
Zero-point correction 0.388226 Eh
Thermal correction to Energy 0.411029 Eh
Thermal correction to Enthalpy 0.411973 Eh
Thermal correction to Gibbs Free Energy 0.333982 Eh
Sum of electronic and zero-point Energies -970.981260 Eh
Sum of electronic and thermal Energies -970.958457 Eh
Sum of electronic and thermal Enthalpies -970.957513 Eh
Sum of electronic and thermal Free Energies -971.035505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9814 -1.6321 -1.8243 3.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2229 -133.7660 -130.1810 -4.8019 3.9178 -3.9339

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