GENERAL INFO

Title: 000267094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22N4O3
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: -1028.20709592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9784 -0.2947 -0.6830 6.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1978 -133.8881 -128.7146 -2.3457 0.0744 0.3687

JOB |

Energies

Energy Value Units
SCF Done: -1028.20708574 Eh
Zero-point correction 0.362048 Eh
Thermal correction to Energy 0.384749 Eh
Thermal correction to Enthalpy 0.385693 Eh
Thermal correction to Gibbs Free Energy 0.307687 Eh
Sum of electronic and zero-point Energies -1027.845038 Eh
Sum of electronic and thermal Energies -1027.822337 Eh
Sum of electronic and thermal Enthalpies -1027.821392 Eh
Sum of electronic and thermal Free Energies -1027.899399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9675 -0.3866 0.7307 6.0245

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0897 -133.7979 -128.7801 2.1855 0.3728 -0.6753

Report data Creative Commons License
This HTML file Creative Commons License