GENERAL INFO

Title: 000225238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O3
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: -1157.23959978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5554 2.8091 3.0838 6.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8533 -135.5162 -150.2860 -9.9228 6.6730 13.8147

JOB |

Energies

Energy Value Units
SCF Done: -1157.23958065 Eh
Zero-point correction 0.346440 Eh
Thermal correction to Energy 0.369839 Eh
Thermal correction to Enthalpy 0.370783 Eh
Thermal correction to Gibbs Free Energy 0.291297 Eh
Sum of electronic and zero-point Energies -1156.893141 Eh
Sum of electronic and thermal Energies -1156.869742 Eh
Sum of electronic and thermal Enthalpies -1156.868798 Eh
Sum of electronic and thermal Free Energies -1156.948284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5873 2.1863 3.5123 6.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9186 -131.1419 -149.5499 -8.9955 9.9624 10.0522

Report data Creative Commons License
This HTML file Creative Commons License