GENERAL INFO

Title: 000234232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N3O
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: -631.103749234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 3.4652 5.0796 6.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2013 -86.8764 -85.8237 7.6214 18.9366 -0.2142

JOB |

Energies

Energy Value Units
SCF Done: -631.103707456 Eh
Zero-point correction 0.285061 Eh
Thermal correction to Energy 0.300664 Eh
Thermal correction to Enthalpy 0.301608 Eh
Thermal correction to Gibbs Free Energy 0.240259 Eh
Sum of electronic and zero-point Energies -630.818646 Eh
Sum of electronic and thermal Energies -630.803044 Eh
Sum of electronic and thermal Enthalpies -630.802100 Eh
Sum of electronic and thermal Free Energies -630.863448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1697 4.0276 4.6431 6.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9890 -87.1107 -87.3580 9.6237 17.6564 -0.8306

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