GENERAL INFO

Title: 000241990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N7O2
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: -1384.07182644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0126 -0.0734 1.6312 11.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7686 -191.9283 -166.9979 -2.2934 -26.1697 10.2983

JOB |

Energies

Energy Value Units
SCF Done: -1384.07184016 Eh
Zero-point correction 0.425745 Eh
Thermal correction to Energy 0.453805 Eh
Thermal correction to Enthalpy 0.454749 Eh
Thermal correction to Gibbs Free Energy 0.364856 Eh
Sum of electronic and zero-point Energies -1383.646095 Eh
Sum of electronic and thermal Energies -1383.618035 Eh
Sum of electronic and thermal Enthalpies -1383.617091 Eh
Sum of electronic and thermal Free Energies -1383.706984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0035 -1.6867 -0.0810 11.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1314 -165.3405 -193.0102 -26.4927 -2.4794 9.3751

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