GENERAL INFO

Title: 000275404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191978
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: -891.392852936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8763 2.2684 1.0760 6.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9450 -105.2655 -105.3977 0.4679 1.9816 2.3714

JOB |

Energies

Energy Value Units
SCF Done: -891.392853699 Eh
Zero-point correction 0.181499 Eh
Thermal correction to Energy 0.197454 Eh
Thermal correction to Enthalpy 0.198398 Eh
Thermal correction to Gibbs Free Energy 0.136447 Eh
Sum of electronic and zero-point Energies -891.211355 Eh
Sum of electronic and thermal Energies -891.195400 Eh
Sum of electronic and thermal Enthalpies -891.194455 Eh
Sum of electronic and thermal Free Energies -891.256407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0904 -1.7546 -0.8153 6.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9572 -104.2790 -105.8950 -5.2060 -1.3147 2.4935

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