GENERAL INFO

Title: 000239216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO3
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: -513.792848863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0924 1.9681 0.3984 2.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9003 -62.7240 -55.7359 0.9605 -0.8947 0.4521

JOB |

Energies

Energy Value Units
SCF Done: -513.792867032 Eh
Zero-point correction 0.148148 Eh
Thermal correction to Energy 0.157983 Eh
Thermal correction to Enthalpy 0.158927 Eh
Thermal correction to Gibbs Free Energy 0.111261 Eh
Sum of electronic and zero-point Energies -513.644719 Eh
Sum of electronic and thermal Energies -513.634884 Eh
Sum of electronic and thermal Enthalpies -513.633940 Eh
Sum of electronic and thermal Free Energies -513.681606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1153 1.9127 0.5689 2.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8915 -62.7805 -55.6745 0.9046 -0.8026 -0.1326

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