GENERAL INFO

Title: 000284626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO7
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: -891.761872967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1465 0.1449 0.4580 3.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0581 -81.3720 -87.9512 8.4359 3.4897 -1.9769

JOB |

Energies

Energy Value Units
SCF Done: -891.761876239 Eh
Zero-point correction 0.195597 Eh
Thermal correction to Energy 0.213333 Eh
Thermal correction to Enthalpy 0.214277 Eh
Thermal correction to Gibbs Free Energy 0.147654 Eh
Sum of electronic and zero-point Energies -891.566279 Eh
Sum of electronic and thermal Energies -891.548543 Eh
Sum of electronic and thermal Enthalpies -891.547599 Eh
Sum of electronic and thermal Free Energies -891.614222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7794 1.4675 0.5049 3.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0583 -91.7844 -87.9497 13.5419 2.1335 -3.4241

Report data Creative Commons License
This HTML file Creative Commons License