GENERAL INFO

Title: 000011818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 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: -793.937645425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7607 -4.9180 0.0006 6.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7083 -97.5640 -91.0331 -10.1332 0.0004 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -793.937647373 Eh
Zero-point correction 0.147401 Eh
Thermal correction to Energy 0.158866 Eh
Thermal correction to Enthalpy 0.159810 Eh
Thermal correction to Gibbs Free Energy 0.109076 Eh
Sum of electronic and zero-point Energies -793.790246 Eh
Sum of electronic and thermal Energies -793.778781 Eh
Sum of electronic and thermal Enthalpies -793.777837 Eh
Sum of electronic and thermal Free Energies -793.828571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7253 -4.9521 -0.0006 6.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4102 -96.8918 -91.0330 10.5933 0.0004 -0.0065

Report data Creative Commons License
This HTML file Creative Commons License