GENERAL INFO

Title: 000258439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161009
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: -627.892630100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8188 4.9032 1.0604 6.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6549 -64.5716 -74.9693 9.1059 1.7325 1.3721

JOB |

Energies

Energy Value Units
SCF Done: -627.892646983 Eh
Zero-point correction 0.163718 Eh
Thermal correction to Energy 0.175747 Eh
Thermal correction to Enthalpy 0.176691 Eh
Thermal correction to Gibbs Free Energy 0.124538 Eh
Sum of electronic and zero-point Energies -627.728929 Eh
Sum of electronic and thermal Energies -627.716900 Eh
Sum of electronic and thermal Enthalpies -627.715956 Eh
Sum of electronic and thermal Free Energies -627.768109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9548 4.9097 0.0714 6.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8743 -63.6625 -75.1574 -8.9606 -0.9769 -0.1057

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