GENERAL INFO

Title: 000263708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N2O5
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: -950.151761178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0840 0.7334 -2.5640 2.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6830 -125.5512 -93.4885 17.2909 9.4876 1.2038

JOB |

Energies

Energy Value Units
SCF Done: -950.151757462 Eh
Zero-point correction 0.253657 Eh
Thermal correction to Energy 0.271018 Eh
Thermal correction to Enthalpy 0.271962 Eh
Thermal correction to Gibbs Free Energy 0.208794 Eh
Sum of electronic and zero-point Energies -949.898100 Eh
Sum of electronic and thermal Energies -949.880739 Eh
Sum of electronic and thermal Enthalpies -949.879795 Eh
Sum of electronic and thermal Free Energies -949.942964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0926 -0.8838 2.5124 2.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1945 -125.9724 -93.7129 -16.7241 -10.6524 -0.6044

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