GENERAL INFO

Title: 000236067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.209043954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9499 1.3675 -0.0333 3.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9840 -72.9055 -76.6764 11.3952 0.2673 -0.1460

JOB |

Energies

Energy Value Units
SCF Done: -629.209036184 Eh
Zero-point correction 0.186903 Eh
Thermal correction to Energy 0.199634 Eh
Thermal correction to Enthalpy 0.200578 Eh
Thermal correction to Gibbs Free Energy 0.146723 Eh
Sum of electronic and zero-point Energies -629.022134 Eh
Sum of electronic and thermal Energies -629.009402 Eh
Sum of electronic and thermal Enthalpies -629.008458 Eh
Sum of electronic and thermal Free Energies -629.062314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9718 -1.3190 0.0004 3.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3095 -73.2885 -76.6698 11.3942 0.0017 0.0105

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