GENERAL INFO

Title: 000260106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159746
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: -627.907531141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5367 3.1278 2.5326 5.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6588 -79.5944 -79.7228 -3.8996 5.8352 3.6531

JOB |

Energies

Energy Value Units
SCF Done: -627.907539950 Eh
Zero-point correction 0.163988 Eh
Thermal correction to Energy 0.176054 Eh
Thermal correction to Enthalpy 0.176998 Eh
Thermal correction to Gibbs Free Energy 0.124646 Eh
Sum of electronic and zero-point Energies -627.743552 Eh
Sum of electronic and thermal Energies -627.731486 Eh
Sum of electronic and thermal Enthalpies -627.730542 Eh
Sum of electronic and thermal Free Energies -627.782894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5902 -2.7184 2.9026 5.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3824 -81.0899 -79.2016 -4.3355 -4.9666 -3.3385

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