GENERAL INFO

Title: 000140913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 7
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: -890.405537942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9770 -1.9514 3.9200 5.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4269 -82.7674 -94.3823 5.1296 5.8058 -2.3133

JOB |

Energies

Energy Value Units
SCF Done: -890.405572696 Eh
Zero-point correction 0.171431 Eh
Thermal correction to Energy 0.187979 Eh
Thermal correction to Enthalpy 0.188923 Eh
Thermal correction to Gibbs Free Energy 0.125440 Eh
Sum of electronic and zero-point Energies -890.234142 Eh
Sum of electronic and thermal Energies -890.217594 Eh
Sum of electronic and thermal Enthalpies -890.216650 Eh
Sum of electronic and thermal Free Energies -890.280132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0714 -1.2306 4.1341 5.2952

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3528 -82.1508 -93.8191 4.8945 5.2217 -2.6334

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