GENERAL INFO

Title: 000033415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21847
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: -665.368514859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1331 -2.0037 -0.0120 2.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9782 -85.8533 -93.1707 0.8956 -0.0417 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -665.368510035 Eh
Zero-point correction 0.290353 Eh
Thermal correction to Energy 0.306844 Eh
Thermal correction to Enthalpy 0.307788 Eh
Thermal correction to Gibbs Free Energy 0.244061 Eh
Sum of electronic and zero-point Energies -665.078157 Eh
Sum of electronic and thermal Energies -665.061666 Eh
Sum of electronic and thermal Enthalpies -665.060722 Eh
Sum of electronic and thermal Free Energies -665.124449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1637 -2.0014 0.0121 2.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0038 -85.7552 -93.1707 -1.0454 -0.0497 -0.0014

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