GENERAL INFO

Title: 000225241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N8O4
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: -1436.32730030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0474 7.1633 -0.0238 7.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5476 -164.8615 -181.9826 -0.1793 -2.6455 -0.0657

JOB |

Energies

Energy Value Units
SCF Done: -1436.32730779 Eh
Zero-point correction 0.404915 Eh
Thermal correction to Energy 0.434148 Eh
Thermal correction to Enthalpy 0.435092 Eh
Thermal correction to Gibbs Free Energy 0.343570 Eh
Sum of electronic and zero-point Energies -1435.922392 Eh
Sum of electronic and thermal Energies -1435.893160 Eh
Sum of electronic and thermal Enthalpies -1435.892216 Eh
Sum of electronic and thermal Free Energies -1435.983737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 7.1636 -0.0022 7.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1713 -164.7706 -181.3563 -0.0059 -0.1056 -0.0047

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