GENERAL INFO

Title: 000134019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1082.04352682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3453 -8.0328 -0.6499 8.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4817 -136.0824 -140.4474 10.2805 -3.1044 3.4083

JOB |

Energies

Energy Value Units
SCF Done: -1082.04352200 Eh
Zero-point correction 0.341573 Eh
Thermal correction to Energy 0.364068 Eh
Thermal correction to Enthalpy 0.365012 Eh
Thermal correction to Gibbs Free Energy 0.288795 Eh
Sum of electronic and zero-point Energies -1081.701949 Eh
Sum of electronic and thermal Energies -1081.679454 Eh
Sum of electronic and thermal Enthalpies -1081.678510 Eh
Sum of electronic and thermal Free Energies -1081.754727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2083 -8.0922 -0.6020 8.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1788 -139.5712 -140.5347 10.8291 -2.8860 3.3028

Report data Creative Commons License
This HTML file Creative Commons License