GENERAL INFO

Title: 000259734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO4
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: -666.214035212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8909 1.1430 1.1108 1.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1822 -69.9317 -72.9195 3.2807 -0.5718 -4.3608

JOB |

Energies

Energy Value Units
SCF Done: -666.214037907 Eh
Zero-point correction 0.183106 Eh
Thermal correction to Energy 0.197634 Eh
Thermal correction to Enthalpy 0.198579 Eh
Thermal correction to Gibbs Free Energy 0.140320 Eh
Sum of electronic and zero-point Energies -666.030932 Eh
Sum of electronic and thermal Energies -666.016404 Eh
Sum of electronic and thermal Enthalpies -666.015459 Eh
Sum of electronic and thermal Free Energies -666.073718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8894 -0.7245 1.4201 1.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5322 -66.9859 -75.4060 3.3371 -0.4269 2.1634

Report data Creative Commons License
This HTML file Creative Commons License