GENERAL INFO

Title: 000253646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5O8
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: -1572.17451995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2932 3.9721 2.3737 5.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7996 -157.7904 -174.8386 17.9192 20.4577 -3.4553

JOB |

Energies

Energy Value Units
SCF Done: -1572.17461675 Eh
Zero-point correction 0.389235 Eh
Thermal correction to Energy 0.419938 Eh
Thermal correction to Enthalpy 0.420882 Eh
Thermal correction to Gibbs Free Energy 0.320964 Eh
Sum of electronic and zero-point Energies -1571.785382 Eh
Sum of electronic and thermal Energies -1571.754679 Eh
Sum of electronic and thermal Enthalpies -1571.753735 Eh
Sum of electronic and thermal Free Energies -1571.853653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4207 3.7359 3.2703 5.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1725 -160.6763 -182.9308 17.2774 24.2732 -5.5858

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