GENERAL INFO

Title: 000129680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 5 O 2
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: -816.875614342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6867 2.5611 0.6479 9.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2208 -107.2819 -105.5921 -4.0991 7.3323 -13.0796

JOB |

Energies

Energy Value Units
SCF Done: -816.875602405 Eh
Zero-point correction 0.322066 Eh
Thermal correction to Energy 0.342311 Eh
Thermal correction to Enthalpy 0.343255 Eh
Thermal correction to Gibbs Free Energy 0.271615 Eh
Sum of electronic and zero-point Energies -816.553537 Eh
Sum of electronic and thermal Energies -816.533291 Eh
Sum of electronic and thermal Enthalpies -816.532347 Eh
Sum of electronic and thermal Free Energies -816.603987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7073 -2.1753 -1.3738 9.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0241 -103.4240 -107.1540 -11.2385 11.3037 8.3470

Report data Creative Commons License
This HTML file Creative Commons License