GENERAL INFO

Title: 000269651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163475
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: -553.570647901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6890 -2.5069 -0.2326 4.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2729 -70.0777 -81.7137 -6.9389 -0.7509 1.1454

JOB |

Energies

Energy Value Units
SCF Done: -553.570665842 Eh
Zero-point correction 0.238729 Eh
Thermal correction to Energy 0.251228 Eh
Thermal correction to Enthalpy 0.252172 Eh
Thermal correction to Gibbs Free Energy 0.199650 Eh
Sum of electronic and zero-point Energies -553.331936 Eh
Sum of electronic and thermal Energies -553.319438 Eh
Sum of electronic and thermal Enthalpies -553.318494 Eh
Sum of electronic and thermal Free Energies -553.371015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6341 -2.5952 0.0881 4.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2062 -70.6015 -81.8149 7.2844 -0.2641 -0.3574

Report data Creative Commons License
This HTML file Creative Commons License