GENERAL INFO

Title: 000050933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32620
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: -798.801771606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6732 -2.4205 0.0907 3.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7928 -93.3093 -98.4954 1.8535 -4.0806 2.0062

JOB |

Energies

Energy Value Units
SCF Done: -798.801714633 Eh
Zero-point correction 0.232793 Eh
Thermal correction to Energy 0.250004 Eh
Thermal correction to Enthalpy 0.250948 Eh
Thermal correction to Gibbs Free Energy 0.183005 Eh
Sum of electronic and zero-point Energies -798.568922 Eh
Sum of electronic and thermal Energies -798.551711 Eh
Sum of electronic and thermal Enthalpies -798.550767 Eh
Sum of electronic and thermal Free Energies -798.618709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3961 -1.0278 0.6492 3.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2005 -87.7259 -99.1956 5.4615 -2.2663 1.8309

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