GENERAL INFO

Title: 000148562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 6 O 3
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: -1137.62293788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0815 2.2686 2.7368 5.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9104 -131.7134 -141.5363 25.0393 -10.0500 0.2308

JOB |

Energies

Energy Value Units
SCF Done: -1137.62286549 Eh
Zero-point correction 0.373852 Eh
Thermal correction to Energy 0.397426 Eh
Thermal correction to Enthalpy 0.398371 Eh
Thermal correction to Gibbs Free Energy 0.319533 Eh
Sum of electronic and zero-point Energies -1137.249013 Eh
Sum of electronic and thermal Energies -1137.225439 Eh
Sum of electronic and thermal Enthalpies -1137.224495 Eh
Sum of electronic and thermal Free Energies -1137.303333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1520 -1.3639 -3.1937 5.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3626 -135.3735 -141.2657 -25.2454 4.7606 2.6992

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