GENERAL INFO

Title: 000071122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 4
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: -798.898272132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8651 -1.3335 -1.9230 4.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0556 -92.2004 -103.9904 -16.4082 -21.6272 -6.6016

JOB |

Energies

Energy Value Units
SCF Done: -798.898264747 Eh
Zero-point correction 0.235452 Eh
Thermal correction to Energy 0.252219 Eh
Thermal correction to Enthalpy 0.253163 Eh
Thermal correction to Gibbs Free Energy 0.189842 Eh
Sum of electronic and zero-point Energies -798.662813 Eh
Sum of electronic and thermal Energies -798.646045 Eh
Sum of electronic and thermal Enthalpies -798.645101 Eh
Sum of electronic and thermal Free Energies -798.708422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5434 1.6517 2.2652 4.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3054 -92.4728 -104.2987 3.4866 23.4936 -7.6787

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