GENERAL INFO

Title: 000228784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142093
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: -852.128732601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9923 3.6640 -1.5225 5.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7551 -97.3050 -95.0852 -7.2004 4.8455 -1.2073

JOB |

Energies

Energy Value Units
SCF Done: -852.128712341 Eh
Zero-point correction 0.153504 Eh
Thermal correction to Energy 0.167820 Eh
Thermal correction to Enthalpy 0.168764 Eh
Thermal correction to Gibbs Free Energy 0.110623 Eh
Sum of electronic and zero-point Energies -851.975208 Eh
Sum of electronic and thermal Energies -851.960893 Eh
Sum of electronic and thermal Enthalpies -851.959949 Eh
Sum of electronic and thermal Free Energies -852.018089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9386 -3.8033 -1.3057 5.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2872 -97.8763 -94.8690 -6.7732 -4.9243 1.4049

Report data Creative Commons License
This HTML file Creative Commons License