GENERAL INFO

Title: 000081409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -755.997860711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5346 -3.0454 -0.0035 3.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8889 -81.3613 -86.5003 20.3951 0.0043 -0.0095

JOB |

Energies

Energy Value Units
SCF Done: -755.997874322 Eh
Zero-point correction 0.142948 Eh
Thermal correction to Energy 0.154723 Eh
Thermal correction to Enthalpy 0.155667 Eh
Thermal correction to Gibbs Free Energy 0.104399 Eh
Sum of electronic and zero-point Energies -755.854926 Eh
Sum of electronic and thermal Energies -755.843151 Eh
Sum of electronic and thermal Enthalpies -755.842207 Eh
Sum of electronic and thermal Free Energies -755.893475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4893 3.0530 0.0035 3.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3197 -81.4852 -86.5005 -20.6275 -0.0043 -0.0093

Report data Creative Commons License
This HTML file Creative Commons License