GENERAL INFO

Title: 000151754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99219
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: -798.748930481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5353 -0.0927 0.0855 2.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6004 -88.1739 -97.0914 -0.3589 0.1402 -10.8917

JOB |

Energies

Energy Value Units
SCF Done: -798.748929372 Eh
Zero-point correction 0.232334 Eh
Thermal correction to Energy 0.249855 Eh
Thermal correction to Enthalpy 0.250799 Eh
Thermal correction to Gibbs Free Energy 0.186166 Eh
Sum of electronic and zero-point Energies -798.516596 Eh
Sum of electronic and thermal Energies -798.499075 Eh
Sum of electronic and thermal Enthalpies -798.498130 Eh
Sum of electronic and thermal Free Energies -798.562763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5380 -0.0292 -0.0415 2.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2647 -86.7688 -98.5101 0.0078 -0.0346 10.1925

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