GENERAL INFO

Title: 000078756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 2 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: -1134.71901211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -3.2945 -0.0077 3.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2667 -134.0330 -110.2863 -0.0048 -0.0070 -0.0684

JOB |

Energies

Energy Value Units
SCF Done: -1134.71901212 Eh
Zero-point correction 0.196505 Eh
Thermal correction to Energy 0.213458 Eh
Thermal correction to Enthalpy 0.214402 Eh
Thermal correction to Gibbs Free Energy 0.148725 Eh
Sum of electronic and zero-point Energies -1134.522507 Eh
Sum of electronic and thermal Energies -1134.505554 Eh
Sum of electronic and thermal Enthalpies -1134.504610 Eh
Sum of electronic and thermal Free Energies -1134.570287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.0085 3.2945 3.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2666 -110.2862 -133.9903 -0.0128 0.0012 0.0476

Report data Creative Commons License
This HTML file Creative Commons License