GENERAL INFO

Title: 000084211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55001
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: -756.101466786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4529 3.2102 0.0007 6.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8942 -79.9165 -86.1355 -0.0827 0.0093 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -756.101466600 Eh
Zero-point correction 0.144133 Eh
Thermal correction to Energy 0.156005 Eh
Thermal correction to Enthalpy 0.156949 Eh
Thermal correction to Gibbs Free Energy 0.105538 Eh
Sum of electronic and zero-point Energies -755.957334 Eh
Sum of electronic and thermal Energies -755.945462 Eh
Sum of electronic and thermal Enthalpies -755.944518 Eh
Sum of electronic and thermal Free Energies -755.995929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4537 3.2088 0.0007 6.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3121 -79.8808 -86.1355 0.0018 0.0094 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License