GENERAL INFO

Title: 000242278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO5
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: -816.406541282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4755 -3.1329 0.0045 3.4630

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5205 -87.3090 -92.5950 -7.6073 0.0445 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -816.406537468 Eh
Zero-point correction 0.179190 Eh
Thermal correction to Energy 0.193564 Eh
Thermal correction to Enthalpy 0.194508 Eh
Thermal correction to Gibbs Free Energy 0.136400 Eh
Sum of electronic and zero-point Energies -816.227348 Eh
Sum of electronic and thermal Energies -816.212974 Eh
Sum of electronic and thermal Enthalpies -816.212029 Eh
Sum of electronic and thermal Free Energies -816.270137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6998 -3.0173 0.0027 3.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5568 -88.3356 -92.5952 -7.3696 0.0406 0.0135

Report data Creative Commons License
This HTML file Creative Commons License