GENERAL INFO

Title: 000287406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N4O8
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: -1519.30526725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9334 5.7849 3.7595 7.1650

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2663 -157.0590 -181.9268 -20.7949 -40.3485 4.0756

JOB |

Energies

Energy Value Units
SCF Done: -1519.30525285 Eh
Zero-point correction 0.416432 Eh
Thermal correction to Energy 0.448788 Eh
Thermal correction to Enthalpy 0.449732 Eh
Thermal correction to Gibbs Free Energy 0.346178 Eh
Sum of electronic and zero-point Energies -1518.888821 Eh
Sum of electronic and thermal Energies -1518.856465 Eh
Sum of electronic and thermal Enthalpies -1518.855521 Eh
Sum of electronic and thermal Free Energies -1518.959075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5093 -5.9425 3.7079 7.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1556 -155.2588 -178.8243 -20.1110 39.6530 -6.3726

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