GENERAL INFO

Title: 000198022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 3 O 2
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: -628.915408390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4740 -0.6156 -0.6167 0.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7802 -92.3513 -78.7559 4.8541 4.8776 3.9948

JOB |

Energies

Energy Value Units
SCF Done: -628.915422353 Eh
Zero-point correction 0.253861 Eh
Thermal correction to Energy 0.269518 Eh
Thermal correction to Enthalpy 0.270463 Eh
Thermal correction to Gibbs Free Energy 0.208578 Eh
Sum of electronic and zero-point Energies -628.661561 Eh
Sum of electronic and thermal Energies -628.645904 Eh
Sum of electronic and thermal Enthalpies -628.644960 Eh
Sum of electronic and thermal Free Energies -628.706844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4784 -0.5658 -0.6595 0.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5959 -92.9277 -78.2747 4.4164 5.2830 2.8915

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