GENERAL INFO

Title: 000294692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5O5
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: -1346.66706557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2282 3.2301 2.5311 4.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7517 -153.9715 -167.6358 1.9381 -8.5967 -1.4764

JOB |

Energies

Energy Value Units
SCF Done: -1346.66701366 Eh
Zero-point correction 0.382013 Eh
Thermal correction to Energy 0.407875 Eh
Thermal correction to Enthalpy 0.408819 Eh
Thermal correction to Gibbs Free Energy 0.323891 Eh
Sum of electronic and zero-point Energies -1346.285000 Eh
Sum of electronic and thermal Energies -1346.259139 Eh
Sum of electronic and thermal Enthalpies -1346.258195 Eh
Sum of electronic and thermal Free Energies -1346.343122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7617 3.3611 -2.2392 4.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3613 -153.2067 -165.1427 -1.3219 -9.8426 0.9491

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