GENERAL INFO

Title: 000124496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90828
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: -1080.80492926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8354 -1.8053 0.0927 4.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3834 -149.2220 -141.3836 -22.9122 2.5486 -0.2319

JOB |

Energies

Energy Value Units
SCF Done: -1080.80499174 Eh
Zero-point correction 0.318049 Eh
Thermal correction to Energy 0.338757 Eh
Thermal correction to Enthalpy 0.339701 Eh
Thermal correction to Gibbs Free Energy 0.268182 Eh
Sum of electronic and zero-point Energies -1080.486942 Eh
Sum of electronic and thermal Energies -1080.466235 Eh
Sum of electronic and thermal Enthalpies -1080.465291 Eh
Sum of electronic and thermal Free Energies -1080.536810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8763 -1.7156 -0.1041 4.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3359 -148.2065 -141.4928 -24.8677 0.6018 -1.1379

Report data Creative Commons License
This HTML file Creative Commons License