GENERAL INFO

Title: 000269024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O3
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: -685.579449508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8733 2.5164 -4.4879 6.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5601 -73.5023 -89.4571 -2.3050 -4.9128 1.2727

JOB |

Energies

Energy Value Units
SCF Done: -685.579587248 Eh
Zero-point correction 0.226069 Eh
Thermal correction to Energy 0.240195 Eh
Thermal correction to Enthalpy 0.241140 Eh
Thermal correction to Gibbs Free Energy 0.184423 Eh
Sum of electronic and zero-point Energies -685.353518 Eh
Sum of electronic and thermal Energies -685.339392 Eh
Sum of electronic and thermal Enthalpies -685.338448 Eh
Sum of electronic and thermal Free Energies -685.395165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2826 -1.9573 -4.3936 6.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1823 -73.3945 -89.6941 1.9046 4.6534 -1.8590

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