GENERAL INFO

Title: 000085345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 3 O 5
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: -885.049148175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6281 -1.7881 0.0311 5.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1342 -80.8883 -99.3534 -3.2783 -0.7360 -1.3077

JOB |

Energies

Energy Value Units
SCF Done: -885.049145241 Eh
Zero-point correction 0.138773 Eh
Thermal correction to Energy 0.151884 Eh
Thermal correction to Enthalpy 0.152828 Eh
Thermal correction to Gibbs Free Energy 0.098673 Eh
Sum of electronic and zero-point Energies -884.910372 Eh
Sum of electronic and thermal Energies -884.897261 Eh
Sum of electronic and thermal Enthalpies -884.896317 Eh
Sum of electronic and thermal Free Energies -884.950472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5141 2.1124 -0.0630 5.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0931 -81.2544 -99.4023 5.3754 0.4967 -0.5681

Report data Creative Commons License
This HTML file Creative Commons License