GENERAL INFO

Title: 000026094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17192
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: -740.495972019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5103 -3.3347 0.1676 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7106 -98.0398 -97.9528 -2.9771 1.5637 -0.2669

JOB |

Energies

Energy Value Units
SCF Done: -740.495984958 Eh
Zero-point correction 0.294508 Eh
Thermal correction to Energy 0.312816 Eh
Thermal correction to Enthalpy 0.313760 Eh
Thermal correction to Gibbs Free Energy 0.246715 Eh
Sum of electronic and zero-point Energies -740.201477 Eh
Sum of electronic and thermal Energies -740.183169 Eh
Sum of electronic and thermal Enthalpies -740.182225 Eh
Sum of electronic and thermal Free Energies -740.249270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5879 -3.3214 0.1768 3.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8671 -98.2755 -97.9513 -3.5354 1.5773 -0.2831

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