GENERAL INFO

Title: 000231271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140219
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: -911.978705927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2446 -3.1514 -0.8776 7.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2595 -104.9426 -113.0903 8.9511 0.5442 1.3549

JOB |

Energies

Energy Value Units
SCF Done: -911.978683307 Eh
Zero-point correction 0.246031 Eh
Thermal correction to Energy 0.263916 Eh
Thermal correction to Enthalpy 0.264861 Eh
Thermal correction to Gibbs Free Energy 0.198321 Eh
Sum of electronic and zero-point Energies -911.732653 Eh
Sum of electronic and thermal Energies -911.714767 Eh
Sum of electronic and thermal Enthalpies -911.713823 Eh
Sum of electronic and thermal Free Energies -911.780363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2408 2.6403 1.9451 7.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4356 -107.2850 -111.6039 -7.3627 -2.6992 3.2634

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