GENERAL INFO

Title: 000282530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3
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: -553.517199897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0844 -0.3110 -0.1117 0.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3117 -75.3630 -78.4288 5.0244 -0.9604 4.5109

JOB |

Energies

Energy Value Units
SCF Done: -553.517191903 Eh
Zero-point correction 0.235336 Eh
Thermal correction to Energy 0.248584 Eh
Thermal correction to Enthalpy 0.249528 Eh
Thermal correction to Gibbs Free Energy 0.193692 Eh
Sum of electronic and zero-point Energies -553.281856 Eh
Sum of electronic and thermal Energies -553.268608 Eh
Sum of electronic and thermal Enthalpies -553.267664 Eh
Sum of electronic and thermal Free Energies -553.323500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0771 -0.0271 -0.3311 0.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9235 -80.5990 -73.6598 1.5783 -4.4965 3.4891

Report data Creative Commons License
This HTML file Creative Commons License