GENERAL INFO

Title: 000033409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21858
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: -665.368808793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6866 -0.0047 -0.6045 2.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9336 -77.1257 -92.9386 0.0192 -0.2792 0.0848

JOB |

Energies

Energy Value Units
SCF Done: -665.368809689 Eh
Zero-point correction 0.290975 Eh
Thermal correction to Energy 0.308238 Eh
Thermal correction to Enthalpy 0.309182 Eh
Thermal correction to Gibbs Free Energy 0.243280 Eh
Sum of electronic and zero-point Energies -665.077834 Eh
Sum of electronic and thermal Energies -665.060572 Eh
Sum of electronic and thermal Enthalpies -665.059628 Eh
Sum of electronic and thermal Free Energies -665.125529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6859 0.0018 0.6078 2.7538

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1260 -77.1257 -92.9631 -0.0067 -0.2129 -0.0911

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