GENERAL INFO

Title: 000225190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N4O3
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: -1217.31819400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1853 1.6765 2.2079 2.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3962 -151.0931 -143.1788 8.7297 9.7499 2.9172

JOB |

Energies

Energy Value Units
SCF Done: -1217.31818287 Eh
Zero-point correction 0.369604 Eh
Thermal correction to Energy 0.393952 Eh
Thermal correction to Enthalpy 0.394897 Eh
Thermal correction to Gibbs Free Energy 0.312187 Eh
Sum of electronic and zero-point Energies -1216.948579 Eh
Sum of electronic and thermal Energies -1216.924230 Eh
Sum of electronic and thermal Enthalpies -1216.923286 Eh
Sum of electronic and thermal Free Energies -1217.005996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2889 0.6026 2.6968 2.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3466 -151.7470 -141.8157 3.3096 11.5667 -0.7328

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