GENERAL INFO

Title: 000257329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O4
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: -760.879902669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8479 1.6186 -1.7049 2.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4197 -92.0451 -94.2402 4.2799 -2.9316 -2.4437

JOB |

Energies

Energy Value Units
SCF Done: -760.879889477 Eh
Zero-point correction 0.231627 Eh
Thermal correction to Energy 0.247070 Eh
Thermal correction to Enthalpy 0.248014 Eh
Thermal correction to Gibbs Free Energy 0.189439 Eh
Sum of electronic and zero-point Energies -760.648262 Eh
Sum of electronic and thermal Energies -760.632819 Eh
Sum of electronic and thermal Enthalpies -760.631875 Eh
Sum of electronic and thermal Free Energies -760.690450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9410 1.8517 1.3204 2.9899

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3248 -90.2327 -95.2908 -5.0599 -1.4773 1.6293

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