GENERAL INFO

Title: 000182532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -892.494867484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9177 5.7753 -0.0035 6.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8460 -102.0878 -103.7814 -6.9952 -0.0021 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -892.494870135 Eh
Zero-point correction 0.191284 Eh
Thermal correction to Energy 0.206819 Eh
Thermal correction to Enthalpy 0.207763 Eh
Thermal correction to Gibbs Free Energy 0.147597 Eh
Sum of electronic and zero-point Energies -892.303586 Eh
Sum of electronic and thermal Energies -892.288051 Eh
Sum of electronic and thermal Enthalpies -892.287107 Eh
Sum of electronic and thermal Free Energies -892.347273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9377 5.7617 0.0035 6.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4643 -102.4690 -103.7815 7.5044 -0.0018 0.0049

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