GENERAL INFO

Title: 000260600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O2
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: -1081.98267535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9289 -0.3554 0.0277 4.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8341 -130.1281 -149.3221 -9.3396 1.0388 -0.1553

JOB |

Energies

Energy Value Units
SCF Done: -1081.98268051 Eh
Zero-point correction 0.338578 Eh
Thermal correction to Energy 0.360980 Eh
Thermal correction to Enthalpy 0.361925 Eh
Thermal correction to Gibbs Free Energy 0.284474 Eh
Sum of electronic and zero-point Energies -1081.644102 Eh
Sum of electronic and thermal Energies -1081.621700 Eh
Sum of electronic and thermal Enthalpies -1081.620756 Eh
Sum of electronic and thermal Free Energies -1081.698206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9269 -0.3830 0.0189 4.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2023 -130.0235 -149.3315 9.6540 0.2603 -0.2325

Report data Creative Commons License
This HTML file Creative Commons License