GENERAL INFO

Title: 000253281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N3
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: -552.358113607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7008 6.1654 -0.0008 6.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8313 -81.6706 -79.1504 8.3361 -0.0018 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -552.358100210 Eh
Zero-point correction 0.212696 Eh
Thermal correction to Energy 0.225309 Eh
Thermal correction to Enthalpy 0.226253 Eh
Thermal correction to Gibbs Free Energy 0.173415 Eh
Sum of electronic and zero-point Energies -552.145404 Eh
Sum of electronic and thermal Energies -552.132791 Eh
Sum of electronic and thermal Enthalpies -552.131847 Eh
Sum of electronic and thermal Free Energies -552.184685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5684 6.2219 0.0008 6.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2611 -83.2735 -79.1504 -8.0466 -0.0012 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License