GENERAL INFO

Title: 000167000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 4
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: -795.135923991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7411 -3.6796 0.0001 3.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4900 -105.1310 -92.5622 22.8409 -0.0155 -0.0082

JOB |

Energies

Energy Value Units
SCF Done: -795.135924742 Eh
Zero-point correction 0.169234 Eh
Thermal correction to Energy 0.181566 Eh
Thermal correction to Enthalpy 0.182511 Eh
Thermal correction to Gibbs Free Energy 0.130409 Eh
Sum of electronic and zero-point Energies -794.966691 Eh
Sum of electronic and thermal Energies -794.954358 Eh
Sum of electronic and thermal Enthalpies -794.953414 Eh
Sum of electronic and thermal Free Energies -795.005516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6714 -3.6930 0.0001 3.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5029 -106.0092 -92.5624 21.8993 -0.0156 -0.0081

Report data Creative Commons License
This HTML file Creative Commons License