GENERAL INFO

Title: 000100590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 5
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: -700.942843477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2146 5.3060 -0.6321 6.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0716 -67.3875 -76.8306 0.9764 2.4359 0.8389

JOB |

Energies

Energy Value Units
SCF Done: -700.942844854 Eh
Zero-point correction 0.138424 Eh
Thermal correction to Energy 0.150958 Eh
Thermal correction to Enthalpy 0.151902 Eh
Thermal correction to Gibbs Free Energy 0.100049 Eh
Sum of electronic and zero-point Energies -700.804421 Eh
Sum of electronic and thermal Energies -700.791887 Eh
Sum of electronic and thermal Enthalpies -700.790943 Eh
Sum of electronic and thermal Free Energies -700.842796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0912 5.3274 -0.9741 6.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5939 -68.3775 -77.2650 0.8340 2.6814 0.9924

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