GENERAL INFO

Title: 000274468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N3O
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: -591.820999757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5573 4.5586 -2.2329 5.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4482 -75.8166 -80.1390 7.1906 -10.8855 -1.7727

JOB |

Energies

Energy Value Units
SCF Done: -591.820986150 Eh
Zero-point correction 0.253271 Eh
Thermal correction to Energy 0.269118 Eh
Thermal correction to Enthalpy 0.270062 Eh
Thermal correction to Gibbs Free Energy 0.208969 Eh
Sum of electronic and zero-point Energies -591.567716 Eh
Sum of electronic and thermal Energies -591.551869 Eh
Sum of electronic and thermal Enthalpies -591.550924 Eh
Sum of electronic and thermal Free Energies -591.612018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8822 -4.5175 1.8952 5.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3606 -75.9528 -82.2508 -7.0417 8.6454 -0.2880

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