GENERAL INFO

Title: 000247079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N2O4
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: -800.124466429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2133 1.4977 0.2738 3.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8407 -99.1819 -103.3934 5.0500 4.2339 -9.1466

JOB |

Energies

Energy Value Units
SCF Done: -800.124469897 Eh
Zero-point correction 0.258232 Eh
Thermal correction to Energy 0.275688 Eh
Thermal correction to Enthalpy 0.276632 Eh
Thermal correction to Gibbs Free Energy 0.210363 Eh
Sum of electronic and zero-point Energies -799.866238 Eh
Sum of electronic and thermal Energies -799.848782 Eh
Sum of electronic and thermal Enthalpies -799.847838 Eh
Sum of electronic and thermal Free Energies -799.914107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2159 1.4849 -0.3104 3.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8138 -98.5373 -104.0163 -5.1917 4.4987 8.9365

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