GENERAL INFO

Title: 000133422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 5 O 2
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: -1080.83038559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6201 -0.1009 -3.3687 7.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5330 -144.8052 -140.0878 32.9531 7.2278 1.2428

JOB |

Energies

Energy Value Units
SCF Done: -1080.83034378 Eh
Zero-point correction 0.315869 Eh
Thermal correction to Energy 0.338269 Eh
Thermal correction to Enthalpy 0.339213 Eh
Thermal correction to Gibbs Free Energy 0.261609 Eh
Sum of electronic and zero-point Energies -1080.514475 Eh
Sum of electronic and thermal Energies -1080.492075 Eh
Sum of electronic and thermal Enthalpies -1080.491131 Eh
Sum of electronic and thermal Free Energies -1080.568735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6551 2.5053 2.1469 7.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5194 -141.3517 -144.5615 -27.3760 15.7358 3.1754

Report data Creative Commons License
This HTML file Creative Commons License