GENERAL INFO

Title: 000299867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N5O6
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: -1496.85382111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0538 -7.7159 5.3793 11.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9667 -169.4562 -181.4275 -69.8147 -16.8709 -9.9057

JOB |

Energies

Energy Value Units
SCF Done: -1496.85376635 Eh
Zero-point correction 0.374441 Eh
Thermal correction to Energy 0.402542 Eh
Thermal correction to Enthalpy 0.403487 Eh
Thermal correction to Gibbs Free Energy 0.310439 Eh
Sum of electronic and zero-point Energies -1496.479326 Eh
Sum of electronic and thermal Energies -1496.451224 Eh
Sum of electronic and thermal Enthalpies -1496.450280 Eh
Sum of electronic and thermal Free Energies -1496.543328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8960 8.8507 -3.5120 11.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8620 -165.0268 -185.5040 64.5682 31.9075 -5.8024

Report data Creative Commons License
This HTML file Creative Commons License