GENERAL INFO

Title: 000253334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO5
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: -778.197731493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8069 1.9102 1.5424 4.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6487 -82.0411 -90.9055 0.4193 10.4065 -1.2402

JOB |

Energies

Energy Value Units
SCF Done: -778.197758662 Eh
Zero-point correction 0.170945 Eh
Thermal correction to Energy 0.184892 Eh
Thermal correction to Enthalpy 0.185836 Eh
Thermal correction to Gibbs Free Energy 0.130230 Eh
Sum of electronic and zero-point Energies -778.026813 Eh
Sum of electronic and thermal Energies -778.012866 Eh
Sum of electronic and thermal Enthalpies -778.011922 Eh
Sum of electronic and thermal Free Energies -778.067529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6370 -1.2688 -2.3843 4.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1048 -82.0321 -88.2348 -0.5221 -8.6151 -1.3000

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