GENERAL INFO

Title: 000245301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3
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: -589.234334741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8368 -1.5317 0.1815 1.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9587 -69.5857 -87.2492 4.1253 -0.5206 -1.6675

JOB |

Energies

Energy Value Units
SCF Done: -589.234336731 Eh
Zero-point correction 0.198439 Eh
Thermal correction to Energy 0.210076 Eh
Thermal correction to Enthalpy 0.211020 Eh
Thermal correction to Gibbs Free Energy 0.160167 Eh
Sum of electronic and zero-point Energies -589.035898 Eh
Sum of electronic and thermal Energies -589.024261 Eh
Sum of electronic and thermal Enthalpies -589.023317 Eh
Sum of electronic and thermal Free Energies -589.074170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7913 1.5665 0.0028 1.7550

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1533 -69.2659 -87.4070 3.7607 0.0333 -0.1102

Report data Creative Commons License
This HTML file Creative Commons License