GENERAL INFO

Title: 000076684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5
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: -665.242126489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0311 -2.9175 1.0757 3.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2106 -91.6294 -87.6871 0.1559 -11.1975 2.0933

JOB |

Energies

Energy Value Units
SCF Done: -665.242127165 Eh
Zero-point correction 0.288846 Eh
Thermal correction to Energy 0.307320 Eh
Thermal correction to Enthalpy 0.308265 Eh
Thermal correction to Gibbs Free Energy 0.238002 Eh
Sum of electronic and zero-point Energies -664.953281 Eh
Sum of electronic and thermal Energies -664.934807 Eh
Sum of electronic and thermal Enthalpies -664.933863 Eh
Sum of electronic and thermal Free Energies -665.004125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0288 2.9350 1.0270 3.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2759 -92.0062 -87.5447 0.3741 10.8621 -2.0700

Report data Creative Commons License
This HTML file Creative Commons License