GENERAL INFO

Title: 000263794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167412
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: -950.167858591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8860 1.5039 2.6463 3.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6282 -105.1202 -114.3023 4.7129 4.3641 4.2767

JOB |

Energies

Energy Value Units
SCF Done: -950.167799982 Eh
Zero-point correction 0.253129 Eh
Thermal correction to Energy 0.271127 Eh
Thermal correction to Enthalpy 0.272071 Eh
Thermal correction to Gibbs Free Energy 0.207273 Eh
Sum of electronic and zero-point Energies -949.914671 Eh
Sum of electronic and thermal Energies -949.896673 Eh
Sum of electronic and thermal Enthalpies -949.895729 Eh
Sum of electronic and thermal Free Energies -949.960527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8140 2.1024 2.2608 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5291 -104.3363 -115.5022 5.9766 3.2511 1.6853

Report data Creative Commons License
This HTML file Creative Commons License