GENERAL INFO

Title: 000296620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO5
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: -817.507035408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0506 -0.4966 4.8461 4.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7751 -90.0239 -104.3168 -10.8514 1.5243 7.8302

JOB |

Energies

Energy Value Units
SCF Done: -817.507039738 Eh
Zero-point correction 0.200335 Eh
Thermal correction to Energy 0.216801 Eh
Thermal correction to Enthalpy 0.217745 Eh
Thermal correction to Gibbs Free Energy 0.153743 Eh
Sum of electronic and zero-point Energies -817.306705 Eh
Sum of electronic and thermal Energies -817.290239 Eh
Sum of electronic and thermal Enthalpies -817.289294 Eh
Sum of electronic and thermal Free Energies -817.353297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5324 -4.7010 1.5676 4.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5730 -106.8335 -87.2447 -1.5763 -7.5156 -3.7232

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