GENERAL INFO

Title: 000273911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5O6
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: -1421.66468745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3570 -3.3401 5.9694 10.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.2598 -178.7370 -182.2560 -10.5969 1.6220 27.5971

JOB |

Energies

Energy Value Units
SCF Done: -1421.66467046 Eh
Zero-point correction 0.381448 Eh
Thermal correction to Energy 0.409641 Eh
Thermal correction to Enthalpy 0.410585 Eh
Thermal correction to Gibbs Free Energy 0.318871 Eh
Sum of electronic and zero-point Energies -1421.283223 Eh
Sum of electronic and thermal Energies -1421.255030 Eh
Sum of electronic and thermal Enthalpies -1421.254085 Eh
Sum of electronic and thermal Free Energies -1421.345800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8866 -4.6602 -0.4859 10.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3981 -211.5379 -153.1622 -13.1764 5.4657 -3.8906

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