GENERAL INFO

Title: 000140791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 O 3
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: -685.720227633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0193 3.4185 0.1883 3.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9030 -103.0223 -81.4962 0.1655 0.0361 -5.1220

JOB |

Energies

Energy Value Units
SCF Done: -685.720231416 Eh
Zero-point correction 0.226404 Eh
Thermal correction to Energy 0.241685 Eh
Thermal correction to Enthalpy 0.242629 Eh
Thermal correction to Gibbs Free Energy 0.182009 Eh
Sum of electronic and zero-point Energies -685.493827 Eh
Sum of electronic and thermal Energies -685.478546 Eh
Sum of electronic and thermal Enthalpies -685.477602 Eh
Sum of electronic and thermal Free Energies -685.538222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 -3.4129 -0.2719 3.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9025 -103.2188 -81.7422 -0.1192 -0.0254 -5.5524

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