GENERAL INFO

Title: 000206644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N5O3
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: -1079.89626697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9609 -2.5516 2.6106 4.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4189 -148.8678 -134.2849 -9.6459 -3.8659 14.4343

JOB |

Energies

Energy Value Units
SCF Done: -1079.89615923 Eh
Zero-point correction 0.312312 Eh
Thermal correction to Energy 0.333478 Eh
Thermal correction to Enthalpy 0.334422 Eh
Thermal correction to Gibbs Free Energy 0.259753 Eh
Sum of electronic and zero-point Energies -1079.583847 Eh
Sum of electronic and thermal Energies -1079.562681 Eh
Sum of electronic and thermal Enthalpies -1079.561737 Eh
Sum of electronic and thermal Free Energies -1079.636407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7360 -4.0197 -0.6876 4.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8736 -151.7674 -123.9769 7.8154 -5.0239 -3.1417

Report data Creative Commons License
This HTML file Creative Commons License