GENERAL INFO

Title: 000080121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50842
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: -665.379019547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5072 0.1104 -0.9558 1.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3196 -78.4408 -93.5472 0.7458 5.2853 -0.9210

JOB |

Energies

Energy Value Units
SCF Done: -665.378968927 Eh
Zero-point correction 0.291960 Eh
Thermal correction to Energy 0.308731 Eh
Thermal correction to Enthalpy 0.309675 Eh
Thermal correction to Gibbs Free Energy 0.244915 Eh
Sum of electronic and zero-point Energies -665.087009 Eh
Sum of electronic and thermal Energies -665.070238 Eh
Sum of electronic and thermal Enthalpies -665.069294 Eh
Sum of electronic and thermal Free Energies -665.134054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5072 0.2563 -0.9275 1.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6769 -78.4611 -93.5861 -0.0098 5.4665 1.0145

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