GENERAL INFO

Title: 000293539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O5
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: -911.931455425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8812 -1.0161 -0.8375 6.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7202 -103.7769 -105.9683 10.0550 1.5463 3.4941

JOB |

Energies

Energy Value Units
SCF Done: -911.931425987 Eh
Zero-point correction 0.243412 Eh
Thermal correction to Energy 0.261892 Eh
Thermal correction to Enthalpy 0.262836 Eh
Thermal correction to Gibbs Free Energy 0.192949 Eh
Sum of electronic and zero-point Energies -911.688014 Eh
Sum of electronic and thermal Energies -911.669534 Eh
Sum of electronic and thermal Enthalpies -911.668590 Eh
Sum of electronic and thermal Free Energies -911.738477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9061 -0.9389 -0.7484 6.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2692 -103.7317 -106.6580 10.0785 0.3412 3.1799

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