GENERAL INFO

Title: 000149995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 5
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: -873.916620973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0781 -2.7712 -1.1919 6.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9844 -102.0711 -94.6075 31.8787 3.2565 2.2012

JOB |

Energies

Energy Value Units
SCF Done: -873.916630064 Eh
Zero-point correction 0.239793 Eh
Thermal correction to Energy 0.257143 Eh
Thermal correction to Enthalpy 0.258087 Eh
Thermal correction to Gibbs Free Energy 0.192805 Eh
Sum of electronic and zero-point Energies -873.676837 Eh
Sum of electronic and thermal Energies -873.659487 Eh
Sum of electronic and thermal Enthalpies -873.658543 Eh
Sum of electronic and thermal Free Energies -873.723825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0336 -2.9047 -1.0953 6.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6506 -104.2263 -94.4225 32.4284 3.6418 2.5715

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