GENERAL INFO

Title: 000227311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N6O3
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: -1403.77998916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9611 -8.1238 -4.5891 10.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4777 -165.1520 -180.0455 -15.5272 -22.3750 19.7511

JOB |

Energies

Energy Value Units
SCF Done: -1403.77993321 Eh
Zero-point correction 0.406087 Eh
Thermal correction to Energy 0.435463 Eh
Thermal correction to Enthalpy 0.436408 Eh
Thermal correction to Gibbs Free Energy 0.338352 Eh
Sum of electronic and zero-point Energies -1403.373846 Eh
Sum of electronic and thermal Energies -1403.344470 Eh
Sum of electronic and thermal Enthalpies -1403.343526 Eh
Sum of electronic and thermal Free Energies -1403.441582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4574 1.7260 -3.2139 10.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9420 -156.2238 -191.8546 21.2199 7.9941 19.3474

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