GENERAL INFO

Title: 000108119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 6 O 9
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: -1542.76860701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0833 -0.0102 0.6317 1.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9641 -164.6386 -213.1279 8.9178 -3.0133 1.2957

JOB |

Energies

Energy Value Units
SCF Done: -1542.76861538 Eh
Zero-point correction 0.249857 Eh
Thermal correction to Energy 0.275886 Eh
Thermal correction to Enthalpy 0.276831 Eh
Thermal correction to Gibbs Free Energy 0.190314 Eh
Sum of electronic and zero-point Energies -1542.518758 Eh
Sum of electronic and thermal Energies -1542.492729 Eh
Sum of electronic and thermal Enthalpies -1542.491785 Eh
Sum of electronic and thermal Free Energies -1542.578301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0735 0.6484 0.0060 1.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2296 -213.0041 -164.4704 3.8881 -8.6280 -0.7915

Report data Creative Commons License
This HTML file Creative Commons License