GENERAL INFO

Title: 000273015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170892
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: -1572.16111795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5819 1.3736 5.0834 6.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0462 -158.2590 -185.9813 18.3025 9.8579 -6.9532

JOB |

Energies

Energy Value Units
SCF Done: -1572.16111619 Eh
Zero-point correction 0.389478 Eh
Thermal correction to Energy 0.421018 Eh
Thermal correction to Enthalpy 0.421963 Eh
Thermal correction to Gibbs Free Energy 0.319515 Eh
Sum of electronic and zero-point Energies -1571.771638 Eh
Sum of electronic and thermal Energies -1571.740098 Eh
Sum of electronic and thermal Enthalpies -1571.739154 Eh
Sum of electronic and thermal Free Energies -1571.841601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4299 -1.8990 -5.0477 6.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5124 -165.8541 -184.9976 -23.9726 -10.0009 -6.4908

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