GENERAL INFO

Title: 000149751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 3 O 5
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: -931.640494566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7729 1.2614 2.6973 7.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4793 -108.4481 -109.4225 -1.6590 -2.4157 5.9704

JOB |

Energies

Energy Value Units
SCF Done: -931.640421870 Eh
Zero-point correction 0.299701 Eh
Thermal correction to Energy 0.320534 Eh
Thermal correction to Enthalpy 0.321479 Eh
Thermal correction to Gibbs Free Energy 0.247547 Eh
Sum of electronic and zero-point Energies -931.340721 Eh
Sum of electronic and thermal Energies -931.319888 Eh
Sum of electronic and thermal Enthalpies -931.318943 Eh
Sum of electronic and thermal Free Energies -931.392875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0042 2.2641 3.6828 7.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7972 -108.1754 -110.3779 -1.6325 0.4906 5.2117

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