GENERAL INFO

Title: 000274450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3
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: -628.005245167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8535 4.4289 -0.5404 5.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1212 -81.7331 -79.0586 -6.8768 -3.9033 1.1645

JOB |

Energies

Energy Value Units
SCF Done: -628.005255427 Eh
Zero-point correction 0.166519 Eh
Thermal correction to Energy 0.177839 Eh
Thermal correction to Enthalpy 0.178783 Eh
Thermal correction to Gibbs Free Energy 0.127046 Eh
Sum of electronic and zero-point Energies -627.838736 Eh
Sum of electronic and thermal Energies -627.827417 Eh
Sum of electronic and thermal Enthalpies -627.826472 Eh
Sum of electronic and thermal Free Energies -627.878210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0356 -4.3390 -0.0927 5.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2312 -81.2613 -78.9790 -7.4460 4.3687 -0.9689

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