GENERAL INFO

Title: 000272494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N9O3
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: -1568.48495518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9060 3.0460 -8.6862 16.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8140 -177.8845 -181.6719 -20.2036 46.6732 18.0297

JOB |

Energies

Energy Value Units
SCF Done: -1568.48494191 Eh
Zero-point correction 0.436663 Eh
Thermal correction to Energy 0.467779 Eh
Thermal correction to Enthalpy 0.468723 Eh
Thermal correction to Gibbs Free Energy 0.371034 Eh
Sum of electronic and zero-point Energies -1568.048279 Eh
Sum of electronic and thermal Energies -1568.017163 Eh
Sum of electronic and thermal Enthalpies -1568.016219 Eh
Sum of electronic and thermal Free Energies -1568.113908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0460 -2.3367 10.1214 16.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.7787 -175.5992 -191.9176 15.2913 -54.3982 18.9267

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