GENERAL INFO

Title: 000228518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154218
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: -911.913584485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9564 1.5584 -0.3697 6.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6049 -130.9582 -104.8109 3.6517 -1.5928 -0.5181

JOB |

Energies

Energy Value Units
SCF Done: -911.913590285 Eh
Zero-point correction 0.242616 Eh
Thermal correction to Energy 0.260309 Eh
Thermal correction to Enthalpy 0.261253 Eh
Thermal correction to Gibbs Free Energy 0.196784 Eh
Sum of electronic and zero-point Energies -911.670975 Eh
Sum of electronic and thermal Energies -911.653281 Eh
Sum of electronic and thermal Enthalpies -911.652337 Eh
Sum of electronic and thermal Free Energies -911.716806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9097 -1.7295 -0.3529 6.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1685 -131.1103 -104.8922 3.2251 1.6230 1.2401

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