GENERAL INFO

Title: 000033888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21579
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: -665.370665338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1792 -2.3786 -0.0686 2.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8359 -86.0285 -92.2544 -6.1005 -3.2751 1.3754

JOB |

Energies

Energy Value Units
SCF Done: -665.370705289 Eh
Zero-point correction 0.290348 Eh
Thermal correction to Energy 0.307644 Eh
Thermal correction to Enthalpy 0.308588 Eh
Thermal correction to Gibbs Free Energy 0.242103 Eh
Sum of electronic and zero-point Energies -665.080357 Eh
Sum of electronic and thermal Energies -665.063061 Eh
Sum of electronic and thermal Enthalpies -665.062117 Eh
Sum of electronic and thermal Free Energies -665.128603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3443 2.2823 -0.1897 2.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7892 -85.0977 -92.8007 7.0348 1.6428 0.2656

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