GENERAL INFO

Title: 000015685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -797.604474860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4486 2.6231 -0.2016 3.5940

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2138 -98.8902 -94.0958 32.0617 -2.7420 0.8493

JOB |

Energies

Energy Value Units
SCF Done: -797.604490905 Eh
Zero-point correction 0.212629 Eh
Thermal correction to Energy 0.228722 Eh
Thermal correction to Enthalpy 0.229666 Eh
Thermal correction to Gibbs Free Energy 0.166800 Eh
Sum of electronic and zero-point Energies -797.391862 Eh
Sum of electronic and thermal Energies -797.375769 Eh
Sum of electronic and thermal Enthalpies -797.374825 Eh
Sum of electronic and thermal Free Energies -797.437691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3148 -2.7472 0.1037 3.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9550 -101.8589 -93.9329 31.1678 -0.7870 -0.6391

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