GENERAL INFO

Title: 000263651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO6
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: -853.453082589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3373 0.5606 0.8154 1.6636

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2080 -90.0495 -81.5967 -3.0054 -3.2225 -5.1134

JOB |

Energies

Energy Value Units
SCF Done: -853.453065671 Eh
Zero-point correction 0.175620 Eh
Thermal correction to Energy 0.191218 Eh
Thermal correction to Enthalpy 0.192162 Eh
Thermal correction to Gibbs Free Energy 0.133055 Eh
Sum of electronic and zero-point Energies -853.277446 Eh
Sum of electronic and thermal Energies -853.261848 Eh
Sum of electronic and thermal Enthalpies -853.260904 Eh
Sum of electronic and thermal Free Energies -853.320011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2840 -0.6734 0.8163 1.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5971 -89.4577 -81.9690 -1.1715 3.9998 5.0402

Report data Creative Commons License
This HTML file Creative Commons License