GENERAL INFO

Title: 000299271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N4O5
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: -1329.27486082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1447 -2.6657 -1.2723 10.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0585 -163.4253 -165.8430 1.9255 6.7899 -2.9925

JOB |

Energies

Energy Value Units
SCF Done: -1329.27485563 Eh
Zero-point correction 0.363141 Eh
Thermal correction to Energy 0.389961 Eh
Thermal correction to Enthalpy 0.390905 Eh
Thermal correction to Gibbs Free Energy 0.302267 Eh
Sum of electronic and zero-point Energies -1328.911714 Eh
Sum of electronic and thermal Energies -1328.884895 Eh
Sum of electronic and thermal Enthalpies -1328.883951 Eh
Sum of electronic and thermal Free Energies -1328.972589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1292 2.7638 1.1834 10.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5065 -163.2692 -165.7482 -2.2640 -6.7543 -2.9657

Report data Creative Commons License
This HTML file Creative Commons License