GENERAL INFO

Title: 000286868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO7
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: -967.718757439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3248 1.8190 -1.8675 5.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6624 -116.3587 -100.1420 -0.9027 4.6782 1.0398

JOB |

Energies

Energy Value Units
SCF Done: -967.718768543 Eh
Zero-point correction 0.207221 Eh
Thermal correction to Energy 0.225338 Eh
Thermal correction to Enthalpy 0.226283 Eh
Thermal correction to Gibbs Free Energy 0.159258 Eh
Sum of electronic and zero-point Energies -967.511548 Eh
Sum of electronic and thermal Energies -967.493430 Eh
Sum of electronic and thermal Enthalpies -967.492486 Eh
Sum of electronic and thermal Free Energies -967.559511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4473 -0.6449 2.2503 5.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5249 -114.9566 -101.3409 5.0417 -5.0888 3.4365

Report data Creative Commons License
This HTML file Creative Commons License