GENERAL INFO

Title: 000294463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N6O4
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: -1174.60265985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0911 1.4304 1.9577 4.7556

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0345 -147.6258 -147.1821 -8.2992 7.3887 -7.4906

JOB |

Energies

Energy Value Units
SCF Done: -1174.60268285 Eh
Zero-point correction 0.372234 Eh
Thermal correction to Energy 0.396020 Eh
Thermal correction to Enthalpy 0.396964 Eh
Thermal correction to Gibbs Free Energy 0.315909 Eh
Sum of electronic and zero-point Energies -1174.230448 Eh
Sum of electronic and thermal Energies -1174.206663 Eh
Sum of electronic and thermal Enthalpies -1174.205719 Eh
Sum of electronic and thermal Free Energies -1174.286774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1216 -0.1311 -2.3694 4.7560

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0807 -140.0747 -154.4555 10.9130 0.7146 1.5449

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