GENERAL INFO

Title: 000250684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO6
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: -891.434918523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9914 5.2569 -1.8764 6.8620

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0495 -94.2849 -94.9866 3.2840 -3.1905 6.9170

JOB |

Energies

Energy Value Units
SCF Done: -891.434920578 Eh
Zero-point correction 0.182724 Eh
Thermal correction to Energy 0.198474 Eh
Thermal correction to Enthalpy 0.199418 Eh
Thermal correction to Gibbs Free Energy 0.135969 Eh
Sum of electronic and zero-point Energies -891.252197 Eh
Sum of electronic and thermal Energies -891.236447 Eh
Sum of electronic and thermal Enthalpies -891.235502 Eh
Sum of electronic and thermal Free Energies -891.298952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1546 5.2101 1.6369 6.8619

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6326 -94.0705 -94.5179 -3.3234 -2.5359 -6.6217

Report data Creative Commons License
This HTML file Creative Commons License