GENERAL INFO

Title: 000281831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O6
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: -1368.91012686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8770 -1.7806 -0.6392 2.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3243 -160.4831 -166.7634 -9.5523 0.6447 -4.4778

JOB |

Energies

Energy Value Units
SCF Done: -1368.91002028 Eh
Zero-point correction 0.411749 Eh
Thermal correction to Energy 0.439342 Eh
Thermal correction to Enthalpy 0.440286 Eh
Thermal correction to Gibbs Free Energy 0.353840 Eh
Sum of electronic and zero-point Energies -1368.498272 Eh
Sum of electronic and thermal Energies -1368.470679 Eh
Sum of electronic and thermal Enthalpies -1368.469735 Eh
Sum of electronic and thermal Free Energies -1368.556180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8019 -1.6318 -1.0935 2.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8657 -159.0475 -168.2067 -9.5154 0.1515 -3.7450

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