GENERAL INFO

Title: 000154642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 5 O 5
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: -1496.32231403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5577 12.8604 -2.8676 13.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4340 -199.8646 -176.2207 -3.7686 5.3516 3.9355

JOB |

Energies

Energy Value Units
SCF Done: -1496.32231859 Eh
Zero-point correction 0.356817 Eh
Thermal correction to Energy 0.383975 Eh
Thermal correction to Enthalpy 0.384919 Eh
Thermal correction to Gibbs Free Energy 0.292274 Eh
Sum of electronic and zero-point Energies -1495.965502 Eh
Sum of electronic and thermal Energies -1495.938344 Eh
Sum of electronic and thermal Enthalpies -1495.937400 Eh
Sum of electronic and thermal Free Energies -1496.030045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3160 12.6712 -2.6598 13.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4545 -198.3939 -176.5470 -2.4033 6.8912 3.1889

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