GENERAL INFO

Title: 000220332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N5O
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: -1119.78850347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8123 -0.3915 1.4912 5.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0805 -115.1332 -158.1839 -4.7486 0.6944 1.4851

JOB |

Energies

Energy Value Units
SCF Done: -1119.78848919 Eh
Zero-point correction 0.330213 Eh
Thermal correction to Energy 0.352153 Eh
Thermal correction to Enthalpy 0.353097 Eh
Thermal correction to Gibbs Free Energy 0.275275 Eh
Sum of electronic and zero-point Energies -1119.458276 Eh
Sum of electronic and thermal Energies -1119.436336 Eh
Sum of electronic and thermal Enthalpies -1119.435392 Eh
Sum of electronic and thermal Free Energies -1119.513214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6356 4.2401 0.7841 5.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8941 -134.1325 -158.1480 -5.8131 -1.1694 -2.6921

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