GENERAL INFO

Title: 000278494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O5
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: -913.144566433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6097 -8.2400 -3.2369 8.8739

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8525 -105.3854 -113.2492 -5.1049 -5.6833 0.4529

JOB |

Energies

Energy Value Units
SCF Done: -913.144530165 Eh
Zero-point correction 0.266882 Eh
Thermal correction to Energy 0.285890 Eh
Thermal correction to Enthalpy 0.286834 Eh
Thermal correction to Gibbs Free Energy 0.217032 Eh
Sum of electronic and zero-point Energies -912.877648 Eh
Sum of electronic and thermal Energies -912.858640 Eh
Sum of electronic and thermal Enthalpies -912.857696 Eh
Sum of electronic and thermal Free Energies -912.927498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1664 -7.9449 -3.7762 8.8737

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3438 -104.9706 -113.9168 -7.1943 -7.0751 0.4415

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