GENERAL INFO

Title: 000229727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141371
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: -1436.33448539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3213 -4.3212 1.0611 5.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5373 -175.7053 -172.4506 1.7835 -4.5310 -3.8755

JOB |

Energies

Energy Value Units
SCF Done: -1436.33448806 Eh
Zero-point correction 0.405599 Eh
Thermal correction to Energy 0.434602 Eh
Thermal correction to Enthalpy 0.435546 Eh
Thermal correction to Gibbs Free Energy 0.343095 Eh
Sum of electronic and zero-point Energies -1435.928889 Eh
Sum of electronic and thermal Energies -1435.899886 Eh
Sum of electronic and thermal Enthalpies -1435.898942 Eh
Sum of electronic and thermal Free Energies -1435.991393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3383 -4.3526 0.8804 5.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.6504 -175.0280 -172.7867 2.3630 -3.5805 -3.8994

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