GENERAL INFO

Title: 000210540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1043.93160791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5801 -0.7904 -0.0300 2.6986

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3862 -119.8793 -130.6616 3.8320 2.3410 -5.0847

JOB |

Energies

Energy Value Units
SCF Done: -1043.93164291 Eh
Zero-point correction 0.337518 Eh
Thermal correction to Energy 0.356699 Eh
Thermal correction to Enthalpy 0.357643 Eh
Thermal correction to Gibbs Free Energy 0.287330 Eh
Sum of electronic and zero-point Energies -1043.594125 Eh
Sum of electronic and thermal Energies -1043.574944 Eh
Sum of electronic and thermal Enthalpies -1043.574000 Eh
Sum of electronic and thermal Free Energies -1043.644313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5638 -0.8057 0.2395 2.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2135 -118.4689 -132.3358 -3.7691 3.3811 2.7262

Report data Creative Commons License
This HTML file Creative Commons License