GENERAL INFO

Title: 000294161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190227
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: -631.050571727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9585 -0.1472 -1.7128 1.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4606 -83.3743 -90.6763 -0.2268 -0.8252 -0.6528

JOB |

Energies

Energy Value Units
SCF Done: -631.050489698 Eh
Zero-point correction 0.286106 Eh
Thermal correction to Energy 0.300756 Eh
Thermal correction to Enthalpy 0.301700 Eh
Thermal correction to Gibbs Free Energy 0.243892 Eh
Sum of electronic and zero-point Energies -630.764384 Eh
Sum of electronic and thermal Energies -630.749734 Eh
Sum of electronic and thermal Enthalpies -630.748789 Eh
Sum of electronic and thermal Free Energies -630.806598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9825 0.3026 -1.6787 1.9685

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5692 -83.5247 -90.4907 -0.0335 1.1925 1.2238

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