GENERAL INFO

Title: 000225693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O5
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: -910.841698303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1763 -0.6972 0.0000 6.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4357 -104.6825 -103.7141 17.2048 0.0346 -0.0103

JOB |

Energies

Energy Value Units
SCF Done: -910.841675551 Eh
Zero-point correction 0.222824 Eh
Thermal correction to Energy 0.239567 Eh
Thermal correction to Enthalpy 0.240511 Eh
Thermal correction to Gibbs Free Energy 0.176548 Eh
Sum of electronic and zero-point Energies -910.618852 Eh
Sum of electronic and thermal Energies -910.602109 Eh
Sum of electronic and thermal Enthalpies -910.601164 Eh
Sum of electronic and thermal Free Energies -910.665127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1980 -0.4657 0.0009 6.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6818 -105.9818 -103.7137 17.7495 0.0054 -0.0097

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