GENERAL INFO

Title: 000021626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 4 O 2
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: -753.064150444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1244 0.8882 -0.4486 4.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9617 -92.3114 -97.8954 16.7740 -10.7520 -8.9771

JOB |

Energies

Energy Value Units
SCF Done: -753.064126529 Eh
Zero-point correction 0.144391 Eh
Thermal correction to Energy 0.158857 Eh
Thermal correction to Enthalpy 0.159802 Eh
Thermal correction to Gibbs Free Energy 0.100208 Eh
Sum of electronic and zero-point Energies -752.919736 Eh
Sum of electronic and thermal Energies -752.905269 Eh
Sum of electronic and thermal Enthalpies -752.904325 Eh
Sum of electronic and thermal Free Energies -752.963918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1455 0.9025 -0.0536 4.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7795 -84.9115 -104.3993 -19.3735 0.9462 -0.9694

Report data Creative Commons License
This HTML file Creative Commons License