GENERAL INFO

Title: 000260846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N6O2
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: -986.238744675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9572 -8.9338 1.2965 9.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1295 -130.6196 -128.0711 19.6763 -12.9818 0.4286

JOB |

Energies

Energy Value Units
SCF Done: -986.238746983 Eh
Zero-point correction 0.359698 Eh
Thermal correction to Energy 0.379806 Eh
Thermal correction to Enthalpy 0.380750 Eh
Thermal correction to Gibbs Free Energy 0.309604 Eh
Sum of electronic and zero-point Energies -985.879049 Eh
Sum of electronic and thermal Energies -985.858941 Eh
Sum of electronic and thermal Enthalpies -985.857997 Eh
Sum of electronic and thermal Free Energies -985.929143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0844 -8.9795 -0.3164 9.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9638 -132.0987 -128.0411 -21.2365 -10.6726 -0.6260

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