GENERAL INFO

Title: 000277846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO6
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: -852.185193213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8919 1.8260 1.2333 3.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5319 -93.5483 -92.7748 9.7487 7.0841 4.2990

JOB |

Energies

Energy Value Units
SCF Done: -852.185199846 Eh
Zero-point correction 0.153732 Eh
Thermal correction to Energy 0.168418 Eh
Thermal correction to Enthalpy 0.169362 Eh
Thermal correction to Gibbs Free Energy 0.110741 Eh
Sum of electronic and zero-point Energies -852.031468 Eh
Sum of electronic and thermal Energies -852.016782 Eh
Sum of electronic and thermal Enthalpies -852.015838 Eh
Sum of electronic and thermal Free Energies -852.074459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8575 -1.8239 1.3140 3.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2353 -94.2908 -92.6274 9.4471 -7.7444 -3.9594

Report data Creative Commons License
This HTML file Creative Commons License