GENERAL INFO

Title: 000291830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO5
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: -779.440314907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0249 7.7930 -2.6868 8.4882

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8578 -94.9533 -92.5223 9.2953 13.3028 -1.2310

JOB |

Energies

Energy Value Units
SCF Done: -779.440245230 Eh
Zero-point correction 0.191231 Eh
Thermal correction to Energy 0.208210 Eh
Thermal correction to Enthalpy 0.209154 Eh
Thermal correction to Gibbs Free Energy 0.143019 Eh
Sum of electronic and zero-point Energies -779.249014 Eh
Sum of electronic and thermal Energies -779.232035 Eh
Sum of electronic and thermal Enthalpies -779.231091 Eh
Sum of electronic and thermal Free Energies -779.297226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8515 4.4986 -2.2095 8.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0175 -84.2344 -91.1875 5.5118 10.9963 9.2895

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