GENERAL INFO

Title: 000033443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 5 O 1
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: -740.505039221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6960 -2.6848 -0.5976 3.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5921 -93.6489 -98.2566 9.4252 0.8002 0.5968

JOB |

Energies

Energy Value Units
SCF Done: -740.504998108 Eh
Zero-point correction 0.294378 Eh
Thermal correction to Energy 0.312730 Eh
Thermal correction to Enthalpy 0.313674 Eh
Thermal correction to Gibbs Free Energy 0.245964 Eh
Sum of electronic and zero-point Energies -740.210620 Eh
Sum of electronic and thermal Energies -740.192268 Eh
Sum of electronic and thermal Enthalpies -740.191324 Eh
Sum of electronic and thermal Free Energies -740.259034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6027 -2.7737 0.4230 3.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1292 -94.5940 -98.2989 -9.1982 0.3267 -0.3522

Report data Creative Commons License
This HTML file Creative Commons License