GENERAL INFO

Title: 000239186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144923
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: -912.018708078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3185 -8.0937 1.0549 9.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9530 -97.7597 -105.0870 22.0577 -1.5072 -0.7443

JOB |

Energies

Energy Value Units
SCF Done: -912.018692911 Eh
Zero-point correction 0.245089 Eh
Thermal correction to Energy 0.263400 Eh
Thermal correction to Enthalpy 0.264344 Eh
Thermal correction to Gibbs Free Energy 0.197227 Eh
Sum of electronic and zero-point Energies -911.773604 Eh
Sum of electronic and thermal Energies -911.755293 Eh
Sum of electronic and thermal Enthalpies -911.754349 Eh
Sum of electronic and thermal Free Energies -911.821466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6632 8.4688 0.3545 9.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6077 -101.6999 -105.2399 23.9144 0.6980 0.0051

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