GENERAL INFO

Title: 000255759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N6O2
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: -1136.19479926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0286 -0.8555 2.4127 3.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5498 -141.6238 -146.1875 10.6394 0.9214 -2.1146

JOB |

Energies

Energy Value Units
SCF Done: -1136.19473694 Eh
Zero-point correction 0.338355 Eh
Thermal correction to Energy 0.359899 Eh
Thermal correction to Enthalpy 0.360843 Eh
Thermal correction to Gibbs Free Energy 0.286670 Eh
Sum of electronic and zero-point Energies -1135.856381 Eh
Sum of electronic and thermal Energies -1135.834838 Eh
Sum of electronic and thermal Enthalpies -1135.833894 Eh
Sum of electronic and thermal Free Energies -1135.908067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8935 1.8838 -1.8800 3.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7068 -139.7865 -146.8535 -6.8470 -5.2171 0.4741

Report data Creative Commons License
This HTML file Creative Commons License